ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

ChemIDplus Help

  • ChemIDplus gives you access to structure and nomenclature authority files used to identify chemical substances cited in the National Library of Medicine® (NLM) databases. You can also find structure searching and links to other biomedical resources at NLM and on the Internet. It contains more than 400,000 chemical records, including 3D structure models for more than 300,000 chemicals and 645,000 variations.
    Each record in ChemIDplus is a single chemical or substance. You can view records by a summary or full-record view. Browse lets you do a quick starts with search for a variety of data and an A-Z index of chemical names.
    You can search ChemIDplus on six main data fields: Name, Registry Number, InChIKey, Formula, Category, and Locator - see Lite Search - Data Fields for details. You can also search structure/substructure, toxicity indicators such as Median Lethal Dose (LD50), physical/chemical properties such as LogP, and molecular weight.
    ChemIDplus has three search interfaces:
    • ChemIDplus Lite Search - a single combined search field with autocomplete results and alternate spelling suggestions
    • ChemIDplus Advanced Search - in addition to autocomplete and alternate spellings, ChemIDplus Advanced lets you search by one or more of the data fields including toxicity, physical properties, structures, and molecular weight
    • Browse ChemIDplus - browse through results for each of the six main data fields
    Links to the three search interfaces are available in the header of most pages. Each opens a new search page without any search criteria.
    ChemIDplus Links to Search Pages
    In addition, the ChemIDplus Lite search functionality is available on all result pages, see Result Pages - Lite Search Bar
    All searches will return one of the Result Pages, depending on the number of results and user preferences.
    The breadcrumbs at the top of most pages allow navigation to the TOXNET home page, as well as back and forth between the last search, the list of results, and an individual record.
    ChemIDplus Breadcrumbs
    This Help page is available from the Help link in the banner and will open to an individual section based on the current page.
    ChemIDplus Help on TOXNET Banner
  • ChemIDplus Lite has a simple interface for a powerful search. It searches all the main data fields, and generates autocomplete results and alternate spelling suggestions. To search, type in your search terms, then press "Enter" or click the Search button.
    ChemIDplus Lite search page
    Detailed help is available in the following Lite Search subsections:
    • Autocomplete - with a search term of 3 or more characters, a list of matching values is displayed
    • Data Fields - automatic and manual selection of the data fields to search on
    • Multiple Terms - instructions for how to query on several terms in one search
    • Spell Check - information on automatic spell check results
    After entering characters (and optionally selecting a value from the autocomplete list), pressing "Enter" or clicking the Search button will open one of the Result Pages.
    The two selects - data field and search operator - can generally be ignored for most searches. They are available for manual adjustment of searches when the default options do not generate the desired criteria.
  • Enter a search term. Once you've typed in three characters, the screen displays a list of matching results in a single data field. The number of matching chemicals appears in parentheses at the end of each term, unless there is only one matching result.
    If there are more than 100 matching search terms, the screen only displays the total and any exact match.
    ChemIDplus Lite search page with DIA term
    Autocomplete results update as you type in more characters.
    ChemIDplus Lite search page with DIAZ term
    If there are 100 or fewer matching search terms, they display after the total. You may then select your desired term via the mouse or by using the down/up arrows and then pressing "Enter."
    ChemIDplus Lite search page with VAP term
    You do not need to select an individual autocomplete result. A row with colored text indicates what the full search results would be if run as is. The (automatic) search operator will function as equals if an exact match is found (e.g. "DIA"), otherwise it functions as starts with (e.g. "VAP*"). Executing the "VAP" search above generates the screenshot in Result Pages - Multiple Results.
    Selecting a result from the list will update the search term value and switch the search operator from starts with to equals.
    Note that the number of matching results may not equal the number of matching search terms. For example, a search on "ASPIRIN" will only show the total row of "ASPIRIN* (62 results)" and one row that equals the search term, but will not show the list of matching terms. This is because there are 113 distinct terms that start with "ASPIRIN" for 62 matching chemicals. The autocomplete list only displays if the number of distinct terms (113) is less than or equal to 100, regardless of the number of matching chemicals (62).
    ChemIDplus Lite search page with ASPIRIN term
  • (automatic) is the default search. You can instead search any particular field by selecting it in the list. However, the matching data field is automatically retrieved for any known term so you don't need to select a field.
    ChemIDplus Lite search page Data Fields
    • Name/Synonym - 1.5 million distinct labels, including substance name, MeSH heading, and systematic names such as 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-
    • Registry Number - searches across several fields in the ChemIDplus database:
      • 370,000 Registry Numbers of the form 50-00-0
      • 45,000 superseded and related Other Registry Numbers
      • 50,000 FDA Unique Ingredient Identifiers (UNII)
      • 400,000 10 character (0 filled) non-hyphenated ChemIDplus system numbers
    • InChIKey - 300,000 IUPAC International Chemical Identifier keys generated from structures and searchable on the web
    • Formula - 150,000 distinct Molecular Formulas stored and searched in the HILL convention (carbon, hydrogen first then all other elements alphabetically).
    • Category - 4,000 distinct Categories (Classification Codes) from several sources for any given chemical (a total of 230,000 substance-category associations)
    • Locator Code - filter results based on whether records exist in one of 100 other databases (2.1 million curated links to these online resources)
    If (automatic) is selected, initial searches first look in the Name data field. If a match is not found, ChemIDplus then searches for a matching Registry Number. In the example shown below, ChemIDplus finds two matching UNII terms and displays them in the autocomplete list.
    ChemIDplus Lite search page with QQQ term
    If you add another letter, ChemIDplus first searches for the same field again and then other data fields until a match is found. Continuing from the UNII result for "QQQ" above, the system doesn't find a matching Registry Number or Name, but returns three InChIKey matches.
    ChemIDplus Lite search page with QQQC term
    If the automatic data field is not the desired type, you can change it before or after entering a search term. For example, the default search for "ANTIPS" will display a single result for the Name field.
    ChemIDplus Lite search page with ANTIPS term
    To display categories starting with that term, you could switch the data field to Category. In order to retrieve all equivalent terms, Category searches ignore punctuation, spaces, and simple plurals.
    ChemIDplus Lite search page with ANTIPS term and Category field
    The Formula field contains the molecular formula of compounds and formula fragments. ChemIDplus displays hyphens between elements but these are not required when searching. If a Formula search term does not include any punctuation marks, the search ignores punctuation when matching results. In this example, "C10H8O" finds 325 hyphenated results including leading parantheses and other punctuation marks. Note that running this (automatic) "C10H8O" search instead of selecting a value from the autocomplete list forwards to Browse, as shown in Browse - Shared Values.
    ChemIDplus Lite search page with C10H8O term
    However, if a Formula search term includes any punctuation characters, that exact search term is matched. In this example, "C10-H8-O" does not return any values with leading parantheses.
    ChemIDplus Lite search page with C10-H8-O term
    Even though "C10-H8-O" no longer matched the values with leading parentheses, the search still happened to return the same 325 records, because the search also matches formula fragments. These records all have a fragment starting with the search term, as this Result Pages - Full Record View example shows:
    ChemIDplus Formula and Formula Fragments with the C10-H8-O term
    The automatic search order is: [Selected Field], Name/Synonym, Registry Number, Category, InChIKey, Locator Code, and Formula. If the search term starts with a number, Registry Number is searched before Name/Synonym.
    Searching by Formula, Category, or Locator Code often returns multiple results. Searching by Locator Code is the least selective, as the median result is about 1,000 records.
  • Search for multiple terms by using this format: "FORMALDEHYDE|VALIUM" or "50-00-0|439-14-5". All terms must be from the same data type, for example, all Name/Synonym or all Registry Number.
    When you first type a pipe (|), the search operator will change to in list. Or, if you first select the in list search operator, ChemIDplus will add a pipe to any existing search term. The in list operator requires two or more terms and will display a message if the syntax needs to be adjusted.
    ChemIDplus Lite search page with in list operator
    The autocomplete results will only be based on the last edited value.
    ChemIDplus Lite search page with second term autocomplete
    After selecting a row (in this example, the highlighted row above), the application:
    • updates the last term leaving the preceding term(s) unchanged
    • updates the search data type to the selected field
    • appends another pipe to allow for typing another term; this trailing pipe can be ignored as the search will strip it off automatically
    ChemIDplus Lite search page with multiple terms
  • Spell check displays similar names in the autocomplete list when no matching records are found. Spell check only returns Name/Synonym results, and so does not run if you have selected a field other than (automatic) or Name/Synonym. The screen includes a Did you mean... notice to indicate the status.
    ChemIDplus Lite spell check results
  • Use the Advanced search interface to search additional data fields or create complex queries:
    Each box has an info button ChemIDplus Heavy info button to obtain more information, and a reset button ChemIDplus Heavy reset button to clear that section.
    A user may enter compound identifiers such as Chemical Name, Registry Number, Molecular Formula, Category, InChIKey, Locator Code, and Structure or Substructure. Searchable features include search and display by Toxicity indicators such as Median Lethal Dose (LD50), by Physical/Chemical Properties such as LogP, and by Molecular Weight.
    With search criteria defined, pressing "Enter" or clicking the Search button will open one of the Result Pages.
    ChemIDplus Advanced search page
  • The top left section in the ChemIDplus Advanced Search page is Substance Identification. This search box includes all of the powerful autocomplete and auto field selection functionality detailed in the ChemIDplus Lite Search section.
    ChemIDplus Advanced Substance Identification search
    For the regular Lite Search functionality, some example autocomplete lists include:
    ChemIDplus Advanced Substance Identification Formula search ChemIDplus Advanced Substance Identification Category search ChemIDplus Advanced Substance Identification Locator search
    A list of generic name stems for effective ends with and contains Name searches is available at the Drug Information Portal. Entering a wildcard asterisk (*) will automatically replace the asterisk and update the (automatic) search type and search operator to the appropriate options and display a link to that site.
    ChemIDplus Advanced search page with Ends With search ChemIDplus Advanced search page with Contains search
  • ChemIDplus records have toxicity fields that can be searched by range or exact value. You can also use this data to limit other searches. This data comes from an older subset of the NIOSH Registry of Toxic Effects of Chemical Substances (RTECS) database.
    Toxicity Terms *
    Note: These abbreviations indicate whether the dose caused death (LD) or other toxic non-lethal effect (TD), or whether it was administered as a lethal concentration (LC) or toxic concentration (TC) in the inhaled air. In general, the term “Lo” is used where the number of subjects studied was not a significant number from the population or the calculated percentage of subjects showing an effect was 100.
    • TDLo – Toxic Dose Low – the lowest dose of a substance introduced by any route, other than inhalation, over any given period of time and reported to produce any toxic effect in humans or to produce tumorigenic, reproductive, or multiple dose effects in animals.
    • TCLo – Toxic Concentration Low – the lowest concentration of a substance in air to which humans or animals have been exposed for any given period of time that has produced any toxic effect in humans or caused death in humans or animals.
    • LDLo – Lethal Dose Low – the lowest dose (other than LD50) of a substance introduced by any route, other than inhalation, over any given period of time in one or more divided portions and reported to have caused death in humans or animals.
    • LD50 – Lethal Dose Fifty – a calculated dose of a substance which is expected to cause the death of 50% of an entire defined experimental animal population. It is determined from the exposure to the substance by any route other than inhalation of a significant number from that population. Other lethal dose percentages, such as LD1, LD10, LD30, and LD99, may be published in the scientific literature for the specific purposes of the author. Such data would be published in the Registry if these figures, in the absence of a calculated lethal dose (LD50), were the lowest found in the literature.
    • LCLo – Lethal Concentration Low – the lowest concentration of a substance in air, other than LC50, which has been reported to have caused death in humans or animals. The reported concentrations may be entered for periods of exposure that are less than 24 hours (acute) or greater than 24 hours (substance and chronic).
    • LC50 – Lethal Concentration Fifty – a calculated concentration of substance in air, exposure to which for a specified length of time is expected to cause the death of 50% of an entire defined experimental animal population. It is determined from the exposure to the substance of a significant number from that population.
    *Source: US Department of Health and Human Services, Centers for Disease Control and Prevention, National Institute for Occupational Safety and Health. (1997). Comprehensive guide to the registry of toxic effects of chemical substances. DHHS (NIOSH) Publication No. 97-119.
    Table 1. Test results for Acute Effects in Animals and Humans
    Lethality Extreme High Moderate Low
    Oral LD50 <50 mg/kg 50-500 mg/kg 500-5,000 mg/kg >5,000 mg/kg
    Dermal LD50 <200 mg/kg 200-2,000 mg/kg 2000-20,000 mg/kg >20,000 mg/kg
    Inhalation LC50 <200 mg/m3 200-2,000 mg/m3 2,000-20,000 mg/m3 >20,000 mg/m3
    Table 2. Numerical Toxicity Rating Definitions of Probable Human Oral Lethal Dose
    ToxicityRating or ClassDoseFor 70 kg. Person (150lb.)
     6  Supertoxic  < 5 mg./kg.  A taste (less than 7 drops)
     5  Extremely toxic  5-50 mg./kg.  Between 7 drops and 1 tsp.
     4  Very toxic  50-500 mg./kg.  Between 1 tsp. And 1 oz.
     3  Moderately toxic  0.5-5 gm./kg.  Between 1oz. and 1 pint (1lb.)
     2  Slightly toxic  5-15 gm./kg.  Between 1 pint and 1 quart
     1  Practically nontoxic  Above 15 gm./kg.  More than 1 quart (2.2 lb.)
    *Source: Gosselin, Robert E., Smith, Roger P., & Hodge, Harold C. (1984). Clinical toxicology of commercial products. Fifth Edition. Baltimore: Williams & Wilkins.
    You can search for a range of values of these tests in combination with other parts of a search.
    ChemIDplus Advanced Toxicity Search
    You may choose a record and then select the Toxicity tab to display the table below. Matched terms are highlighted in red. Every row that matches ALL the criteria has a beige background. Some references contain a link to a Medline citation, if available.
    ChemIDplus Advanced Toxicity Search Result
  • You can search for Physical Property data for over 25,000 compounds. Some values have been measured and some calculated.
    • MELTING POINT
      • The temperature at which the solid and liquid phases are in equilibrium at one atmosphere (Boethling, 2000)
      • Used for estimating vapor pressure when the chemical is a solid (Boethling, 2000)
    • BOILING POINT
      • The temperature at which a liquid’s vapor pressure equals the pressure of the atmosphere of the liquid. (Boethling, 2000)
      • Pure chemicals have a unique boiling point which can be used in identification of material. (Boethling, 2000)
      • Used for estimating vapor pressure (Boethling, 2000)
    • WATER SOLUBILITY
      • Affects chemical's distribution between environmental compartments
      • If LOW: Dissolve more slowly and have a stronger tendency to partition out of aqueous solution into other phases (suspended solids and sediment) . (Boethling, 2000)
      • If HIGH: Dissolve freely in water if accidentally spilled and will tend to remain in aqueous solution until degraded. (Boethling, 2000)
      • There is a relationship between Water solubility and the ability to biodegrade.
    • OCTANOL/WATER PARTITION COEFFICIENT
      • Mimics partitioning in biota
      • Ratio of concn of a solute between water and octanol (Boethling, 2000)
      • Used for estimating soil adsorption, bioconcentration, Henry’s Law constant (air/water partition coefficient)
      • log Koc = 0.903 log Kow + 0.094 (Boethling, 2000)
      • Used for estimating bioconcentration, bioaccumulation, and bioavailability
      • log BCF = 0.79 log Kow -0.4 (64FR604)
      • PBT Criteria: BCF values of 100 to 1,000 medium concern; >1,000 high concern (EPA). (64FR604)
      • Other High Concern Values: BCF of 5000 ( NAFTA-CEC); BCF of 5,000 (UNECE-LRTRAP); BCF of 5,000 (CMA) (64FR604)
    • VAPOR PRESSURE
      • Affects whether a chemical in the atmosphere will occur as a vapor or be adsorbed to particulate matter.
      • Physical State of Compound: (Bidleman, 1988)
      • "</=" 10-8 mm Hg Solely in Particulate Phase
      • 10 5, 10 6, 10 7 mm Hg Vapor and Particulate Phases
      • ">/=" 10 4 mm Hg Solely in Vapor Phase
    • ACID DISSOCIATION CONSTANT
      • Indicates whether a chemical is undissociated or occurs as an anion ("acid") or cation ("base").
      • Values of pKa<4 for bases and pKa>8 for acids are not relevant in an environmental context. (Tomlin, 1997)
    • HENRY'S LAW CONSTANT
      • Ratio of a chemical's concentration in the gas phase to that in the liquid phase
      • Volatilization from moist soil and water surfaces: (Lyman et al 1990)
      • <10-7 atm m3/mole Essentially non-volatile
      • 10-7 to 10-3 atm m3/mole May volatilize
      • >10-3 atm m3/mole Will volatilize rapidly
      • Atmospheric removal of particulate-phase compounds: (Lyman et al 1990)
      • Wet deposition: removal from atmosphere by precipitation of rain, fog, snow
      • Dry deposition: removal from atmosphere of particle associated chemical by diffusion/ sedimentation
    • OH RADICAL REACTION RATE CONSTANT
      • The OH radical is the key reactive species in the troposphere. All organics react with OH except CFCs and non-hydrogenated Halogens (Boethling, 2000)
      • Used to calculate the half-life of chemicals in the atmosphere (Boethling, 2000)
      • PBT Criteria: Persistence half-life in air = 2 days. (64FR604)
    • REFERENCES:
      • 64FR608. Federal Register. Persistent Bioaccumulative Toxic (PBT) Chemicals; Proposed Rule. January 5, 2002.
      • Bidleman, T.F. Atmospheric processes. Wet and dry deposition of organic compounds are controlled by their vapor particle partitioning. Environ Sci Technol 22: 361-367 (1988)
      • Boethling R.S., and D. Mackay. Handbook of Chemical Property Estimation Methods. Boca Raton, FL: Lewis (2000)
      • Lyman, W.J., et al. Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc (1990)
      • Tomlin, C.D.S. (ed.). The Pesticide Manual World Compendium. 11th ed., Surrey, England: British Crop Protection Council. (1997)
    Following is a search for compounds with a LogP greater than 5, meaning that the chemical partitions into fat at a 105 times higher concentration than water:
    ChemIDplus Advanced LogP Search
    The results of that search are below. Note that DDT is retrieved, a substance which is known to be stored in the fatty tissues of animals. Also Thioridazine, which is an Antipsychotic agent with Central Nervous System (CNS) activity often associated with lipid solubility:
    ChemIDplus Advanced LogP Search Results
    For some ranges of small values such as those found in Henry's law, the exponential input format may be used. Thus to find the range shown in the Help of 10-3 to 10-7 (may volatilize), you can use the following input format:
    ChemIDplus Henry's Law Search
  • ChemIDplus links to databases used to identify the chemical substances cited in NLM databases. It also includes links to federal agencies or scientific sites and sites about chemical regulations or laws, including U. S. states. Locator Codes are used to indicate these sources. Consult the Alphabetical List of Locators Used in ChemIDplus for more information.
    You can enter Locator codes in the Advanced Search - Substance Identification section using the Locator Code option, or in the Locator Codes section on the bottom of the page. This qualification can be used with any other search box as a limiter. For Locators entered in this section, you may specify AND, OR, or AND NOT logic for any two locators. Thus the following search would find compounds in CCRIS which are not in HSDB:
    ChemIDplus Advanced Locator Search
    This retrieves over 6,000 records which are in the CCRIS file and are not in the HSDB file, and displays them in the Result Pages - Multiple Results.
  • There are several ways that you can prepare a structure to search on:
    • Transfer a structure found during a search using Result Pages - Structure Search Buttons.
    • Import an MDL Molfile from your computer using the Import MOL button.
    • Draw a structure by clicking the Draw button. You may use either the default Marvin JS editor or the more advanced Marvin Java applet.
      • Marvin JS runs in any HTML5-capable browser without a plugin.
      • To use the Marvin Java applet instead, install and enable the latest version of the Java Virtual Machine.
      • For IE, version 9 or above is needed for Marvin JS due to use of HTML5. If you have IE8 or less, Marvin applets load instead.
      • Chime is no longer supported.
    • To edit a structure, click the structure's image or the Edit button.
    • You can display an imported, drawn, or edited structure in 3D by switching Use from Marvin JS to Marvin applets. After the applet loads, open the applet's View menu and select Open Marvin Space or Open MarvinView3D.
    Using the tools provided by Marvin JS, a simple structure can be made quickly:
    ChemIDplus Advanced Marvin JS Editor
    Once you've drawn or edited a structure, click the Use this structure button to load it into the search.
    ChemIDplus Advanced Marvin JS Search
    With the structure ready, you may then choose one of the Advanced Search - Structure Options.
    • Substructure Search - find other compounds that your transferred or drawn structure is embedded in. This is useful for finding a set of compounds that share a common "Substructure." An example would be the organophosphate class of pesticides which can be represented by a substructure. Marvin allows indeterminate atoms to be used in substructures.
    • Similarity Search - find other compounds with structural features that are similar to those of your transferred or drawn structure. You can find similarity percentages between 50% and 100%. You may find compounds that are related and are relatively close in overall size using this method. For instance, the structure of the drug "Rabeprazole" is 91% similar to the drug "Omeprazole", which has similar anti ulcer activity. In other cases retrieved compounds may share features but arrange these structural features differently than the parent and thus give different biological activity.
    • Exact (parent only) - find the structure that you've drawn or transferred as a complete entity, where all the structure's atoms and bonds are identical in the retrieved compound.
    • Flex (parent, salts, mixture) - find the structure that you drew or transferred, with all bonds identical in the retrieved compound including stereochemical and tautomeric bonds. Flex also finds salts, mixtures, hydrates, and polymers of the parent that is drawn. A Flex search of the structure of Penicillin G will find 28 salts and mixtures including Penicillin G Potassium. If you start with a complex salt or mixture with two or more components, you may only retrieve salts and mixtures that have two or more components. The substance "Clopidogrel bisulfate" will not retrieve the parent "Clopidogrel" in this mode, while the structure of the simpler compound named "Chlordiazepoxide hydrochloride" will find the parent "Chlordiazepoxide" in Flex mode. Suggestion: If your input structure has more than one component, delete all components but the structure you are interested in before using Flex.
    • Flexplus (parent, all variations) - looks for the structure that you've drawn or transferred, including compounds that have stereochemical and tautomeric variations in their bonds. You can also find salts, mixtures, hydrates, and polymers of the drawn parent, plus compounds containing metal atoms bonded to the parent. Flexplus may find compounds with different biological activity from the parent because of differences in stereochemistry and metal bonding. For instance a search for the structure of "Adenine arabinoside" (Vidarabine), which is an antiviral, will retrieve the record for "Adenine riboside" (Adenosine) which has no such activity. Use Flexplus with caution if this possibility is a problem for you, and consider using Flex instead. Suggestion: If your input structure has more than one component, delete all components but the structure you are interested in before using Flexplus.
  • ChemIDplus has a molecular weight (MW) calculated and stored for every structure. Because of differing drawing conventions, this calculated value may differ from the true MW. For instance, if a salt with a ratio of two organic ions to one inorganic ions is drawn, the MW will sum the weights of both organic ions, effectively doubling the MW. You may use between to select a range of two values (preferred method), or use the greater than, less than, or equals operator. Here is an example of a query to find MWs between 190 and 191.
    ChemIDplus Advanced Molecular Weight Search
    Here are the results of this search. Note that the results show the calculated MW on each record.
    ChemIDplus Advanced Molecular Weight Search Results
  • You may combine conditions from any of the fields in a search. Terms from each section are ANDed together. An example would be a search for compounds with a mouse LD50 less than 100 given interperitoneally with the substructure of pyridine and with data found in the HSDB file.
    ChemIDplus Advanced Multiple Terms Search
    It returns 42 results:
    ChemIDplus Advanced Multiple Terms Search Results
    When searching multiple types of data, remember that a record must contain all requested field terms. This means that compounds for which ChemIDplus does not have data in a given area will not be retrieved. This is especially important in Physical Properties, which occurs in the least number of records.
  • The Search History button displays the last ten searches you ran during a browser session. Each search has a row with the criteria used, the result count, and links to re-run or modify the search. If you ran a structure search, ChemIDplus displays the structure under the other details. Your Search History is deleted after 30 minutes of inactivity.
    ChemIDplus Search History
  • There are several different result pages in ChemIDplus.
    • Full Record View - displays all of the data for a single record. This is the default if ran a search that returned a single result or if you've clicked Switch to Full Record View
    • Summary View - displays locators, summary data, and links to more detailed data
    • Multiple Results - displays a table with brief information on each substance (Name, Registry Number, Molecular Weight and Structure). Click on the substance name to go to your preferred single record view.
    • Browse ChemIDplus - functions as both a search page and a result page. Most Lite and Browse searches with more than 100 results open this page to help you to narrow your search criteria
    Not including Browse, the rest of the result pages include:
    Both of the two single result pages also include Links to Resources (Locators) as well as a button to toggle the view to the other one. This user preference is stored in a cookie.
  • The Full Record View displays all the ChemIDplus data for a substance, organized by type. A record's details may include a structure, names and synonyms, formulas, notes, classification codes, registry numbers, toxicity and/or chemical/physical property data, and links to other resources.
    The Full Record page includes:
    • Buttons and Links:
      • Result Pages - Lite Search Bar - displays the current query if it is not an Advanced-only search
      • Start New Query - returns you to a search page with blank fields
      • Modify Query - returns you to the previous search page and keeps the current query criteria
      • Search Results Page - returns you to a Result Pages - Multiple Results
      • Search History - opens a popup window with details on the last ten searches during your browser session. You can modify or re-run any of the searches.
      • Switch to Summary View - immediately loads the Result Pages - Summary View and switches the user's ChemIDplus preference for future results to also default to that summary view
      • Result Pages - Structure Search Buttons
      • Result Pages - Links to Resources (Locators)
      • Information ChemIDplus Info button - hover over, tab to, or click on any row with this icon to get source information
      • Tabs - the default tab is All which displays data from all categories. Click on any other Tab to show only that category's information. ChemIDplus Full Record View Tab buttons
      • Wider Results ChemIDplus Wider Results button - switches the category's display to one column of wider results
      • Restore Columns ChemIDplus Restore Columns button - switches the category's display back to 4 columns
    • Summary Section:
      • Preferred Substance Name
      • Preferred Registry Number
      • InChIKey (calculated from the structure)
      • Notes
      • Classification Codes (only when this is a small set that fits in the limited summary space)
      • Molecular Formulas
      • Molecular Weight (calculated from the structure)
      • Structure - a PNG image file
    • Tab Section:
      • Classification Codes (when they do not fit above)
      • Links to Resources (Locators)
      • Names and Synonyms
      • Registry Numbers
      • Structure Descriptors
      • Toxicity
      • Physical Properties
    • Per row Data Sources information panel
    Structures on this page are formatted as PNG images for ease of display, and do not require a plug in. Substances with a structure also include an InChIKey generated by that structure, which can be used to search the web for other resources for that structure.
    Here is what would be retrieved for Valium:
    ChemIDplus Full Record View for Valium
    Hovering over any row with an ChemIDplus Info button button will display the Data Sources infomation panel for that row. Clicking on such a row will pin the panel open. While pinned open, clicking on a different row will update the contents of the panel to the new row's data. In the screenshot below for Valium, first the C16-H13-Cl-N2-O formula's row was clicked on to pin it open, and then the mouse moved over the first classification code "Adjuvants, anesthesia", which updated the indicator text in the bottom right.
    ChemIDplus Full Record View Data Source Panel
    The following shows the result of selecting the Toxicity Category Tab:
    ChemIDplus Full Record View Toxicity Tab
  • By default, ChemIDplus opens the Result Pages - Full Record View page for any single result. If you prefer to see results in the summary format, click on Switch to Summary View. ChemIDplus sets a cookie in your browser with the new preference and the Summary View becomes your new default view.
    The Summary version of the page includes:
    • Buttons and Links:
      • Result Pages - Lite Search Bar - displays the current query if it is not an Advanced-only search
      • Switch to Full Record View - immediately loads the Result Pages - Full Record View and switches the user's ChemIDplus preference for future results to also default to that detail view
      • Other buttons may display on the left based on the record's data - clicking any opens a popup window of the Result Pages - Full Record View but scrolls the window to the relevant category
        (As a popup, it does not include search buttons since further searching should be done from this main browser window.)
      • Start New Query - returns you to a search page with blank fields
      • Modify Query - returns you to the previous search page and keeps the current query criteria
      • Search Results Page - returns you to a Result Pages - Multiple Results
      • Search History - opens a popup window with details on the last ten searches during your browser session. You can modify or re-run any of the searches.
      • Result Pages - Structure Search Buttons
    In the center of the page, Locators for various resources are hyperlinked by an acronym, with a longer name on the right. The i information button button may be clicked to give more information about a resource. For more detail, see Result Pages - Links to Resources (Locators).
    Structures on this page are formatted as PNG images for ease of display, and do not require a plug in.
    Here is what would be retrieved for Valium:
    ChemIDplus Summary View record for Valium
  • Most ChemIDplus searches that return 2-100 results load this paginated table of summary results. Larger result sets for Advanced-only and individual category or locator searches will also open this results page.
    This view:
    • includes a hyperlink for each record which opens the user's preferred single result page, such as Result Pages - Full Record View
    • displays structures and structure search buttons
    • includes the following buttons:
      • Result Pages - Lite Search Bar - displays the current query if it is not an Advanced-only search
      • Results per Page - sets the number of records displayed on each page
      • Start New Query - navigates to the previous search page without any criteria
      • Modify Query - navigates to the previous search page and restores the current query criteria
      • Search History - opens a popup window with details on the last ten searches during this browser session, including links to modify or re-run any of them
      • Go To Record Number - prompts for a records number, and then navigates through the results to the subset including that particular record number
      • Next Page - navigates through the results to the next subset
      • Previous Page - navigates through the results to the prior subset
      • Result Pages - Structure Search Buttons
    The search below was on Name/Synonym starts with "VAP". It returned 35 records that each have a name that starts with "VAP", even though this name may not be the name shown on the retrieval screen.
    ChemIDplus Advanced Multiple Results
  • At the top of each of the result pages, an autocomplete ChemIDplus Lite Search is available (for usage, see the details there). If the most recent search includes criteria for any of the six main data fields, then that criteria is prepopulated for easy modification and further searching.
    ChemIDplus Result Page Search Box
  • The following ChemIDplus Advanced result pages include structure images with structure buttons alongside each image:
    Hovering over or tabbing to the structure buttons expands the button to show the label. These are the structure buttons with their functions:
    ChemIDplus Advanced Transfer Structure to Query Page button Transfer structure to query page copies the structure to the ChemIDplus Advanced Search page's Advanced Search - Structure section to allow custom searches based on this structure.
    ChemIDplus Advanced Find Similar Structures button Find similar structures searches for compounds whose structures are 80% similar to the current compound (see Similarity Search in Advanced Search - Structure Options).
    ChemIDplus Advanced Find Parent, Salts, and Hydrates button Find parent, salts, and hydrates searches for compounds whose structures contain the current compound (see Flex (parent, salts, mixture) in Advanced Search - Structure Options).
    ChemIDplus Advanced Enlarge the Structure button Enlarge the structure opens a Marvin JS editor window where the structure can be expanded to any magnification.
    ChemIDplus Advanced View 3D Structure button View 3D structure opens a JSmol window where the 3D structure can be viewed and rotated.
  • There are three types of Locators:
    At reduced widths, mobile locators are also included, followed by an asterisk (*) and displayed in a slightly different color.
    Clicking on the Locator hyperlink will open a new window with data from a given resource, as close to the level of the substance as possible. An example for the File Locator HSDB (Hazardous Substances Databank) follows:
    ChemIDplus Summary View Locator
    Each Locator hyperlink opens a new browser window to the external resource's website, HSDB in this case. Further navigation within this new browser window is as normal (e.g. for this HSDB record, clicking on its left hand menu).
  • The Browse page functions as both a search page and a result page. As a search page, it queries on all the same Lite Search - Data Fields that the other searches can do. As a result page, most ChemIDplus Lite Search, Advanced Search - Substance Identification, and Result Pages - Lite Search Bar queries with more than 100 results open in this format for further filtering of the search criteria.
    This is the initial Browse page for the Name data field:
    ChemIDplus Browse search page
    Below the blue search bar, the first thing you can see is the Total Results line: 406,451 results from 1,536,851 values where Name starts with ... The first total indicates the total number of substances which can be retrieved from the given query. In this example, there are 406,451 substances which can be retreived with a name. The second number is the total number of distinct values for the selected data field that start with the search term (if there is one). Thus again in this example without a search term, there are about 1.5 million distinct names in the ChemIDplus database.
    After the Total Results line, the page displays a link for every next character which, when added to the current search term, returns one or more results. For each link, if there is more than one record with that value, the total number of records starting with the search term plus that letter are shown in parentheses after the link.
    For the initial set of all Name results,
    • E(118,621) means that there are 118,621 records where at least one name starts with "E"
    • V(5,957) indicates that 5,957 records have a name starting with "V"
    From the screen above, typing V or clicking the V(5,957) cell filters the data to just those 5,957 records and again splits out the resulting data by all available next characters.
    ChemIDplus Browse Name starts with V
    The Total Results line changes to 5,957 results from 9,239 values where Name starts with V ... For any next character result, if there is only one value starting with the search term plus that letter, then the whole value is displayed. Similarly, if there is only one result for the term, the (count) is omitted. Often, these conditions coincide, such as the seven examples on this screen: V09AB0, V100, V2307, V47, V5851, V67282, and V8-2-1.
    As result rows are clicked or characters are entered into the starts with input box, the displayed results are automatically updated. Generally, if there are 100 or fewer records that match the search term, the search instead opens up the results in the Result Pages - Multiple Results. If there is only one record that matches the starts with term, that record is automatically opened in the preferred single record page, such as Result Pages - Full Record View. For example, clicking on any of the seven results for V09AB0, V100, V2307, V47, V5851, V67282, or V8-2-1 will immediately open those records. Similarly, typing any single one of the characters "0", "1", "2", "4", "5", "6", or "8" after the "V" in the search box would have the same effect.
    Clicking VA(1,782) or adding an "A" to the search box further filters the data and drills into those records, automatically showing the updated results below.
    ChemIDplus Browse Name starts with VA
    In this example, there is a value that equals the search term "VA". The Total Results information is now split into two lines, with the equals link between them.
    Clicking VAL(827) or adding an "L" to the search box repeats the filtering process.
    ChemIDplus Browse Name starts with VAL
    With the total results below 1000, the Results View (structures) button now displays. Clicking this button opens the 827 results in the Result Pages - Multiple Results format. As clicking on any link with 100 or fewer results does the same, clicking on any link here other than VALE(533) would also open that format for the selected search.
  • When more than one ChemIDplus record has a value that equals the search term, clicking the hyperlink loads the Result Pages - Multiple Results. There are 17 records that include a formula or formula fragment of "C10-H8-O".
    ChemIDplus Browse Formula starts with C10H8O
    For the Formula field, values are stored and displayed with hyphens and other punctuation. As shown here, you can search without entering the punctuation - (see Lite Search - Data Fields for more details).

If you have any comments please send us email at tehip@teh.nlm.nih.gov, or the following customer service number.