ChemIDplus

Welcome to the ChemIDplus tutorial. This tour allows you to follow along in the live ChemIDplus site in the right hand frame.

Use the arrows below to navigate through the tour. You can also navigate from the "Contents" button above, or print the tour content using the print button.

Important note: If you'd like to go to a previous section of the tutorial, use the arrows below. Using your browser's back button will cause you to exit the tutorial. 

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Introduction to ChemIDplus

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One of the foundations of toxicology is basic chemical information.

ChemIDplus contains over 400,000 chemical records with information about names, structures, chemical properties, and toxicity with links to information in other databases.

You can find ChemIDplus on the main TOXNET webpage, under "Most Visited by TOXNET users." 

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Introduction to ChemIDplus

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ChemIDplus is a great place to start your search for chemical information because you can search by several aspects and it links to all NLM databases, like PubMed and PubChem, that have information about a particular drug or chemical. 

ChemIDplus links to federal agencies, sites about chemical laws and regulations, and several other relevant resources. The information in ChemIDplus is updated daily and comes from more than 100 sources. 

ChemIDplus sources

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Introduction to ChemIDplus

3 of 4Select ChemIDplus from the list of databases on the TOXNET page.

ChemIDplus has two different applications - ChemIDplus Lite and ChemIDplus Advanced. We've landed at the ChemIDplus Lite simple search box. 

Learn about the difference between ChemIDplus Advanced and ChemIDplus Lite

You can search for chemical structure similarity in ChemIDplus Lite.

Introduction to ChemIDplus

4 of 4We're going to use ChemIDplus Advanced for the remainder of this tutorial, so click the Advanced Search tab

In the advanced search interface you may be prompted to download or run Java and enable Marvin to run as an applet in order for the structure search to work. For more information about the Marvin Applet, Java or browser compatibility, see the TOXNET ChemIDplus FAQs.

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Searching ChemIDplus Advanced

1 of 13In the Advanced Search interface, you can search by chemical name or several other facets. Let's start at the top, in the left-side column.

Click on the drop-down arrows in the Substance Identification box to explore the options available to you.

If using Name/Synonym, you can enter a common name, trade name, or formal chemical formula to search. 

Try it out by searching Tylenol as Name/Synonym.  

Your search should have taken you directly to the record for Acetaminophen, the preferred name. We'll explore the record pages in more detail later, but for now, click Start New Query to return to the Advanced Search page.

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Searching ChemIDplus Advanced

2 of 13Registry numbers refer to the unique identification numbers from the Chemical Abstracts Service. These numbers are up to 10 digits long and are divided by hyphens into three parts.

Select registry number from the drop-down menu and type 58-08-2. Click search at the top.

You should find that this number identifies the substance caffeine.

Return to the advanced search page by clicking Start New Query  rather than your browser's back button. 

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Searching ChemIDplus Advanced

3 of 13To search by chemical formula, select formula in the Substance Identification box and type a chemical formula with hyphens, such as C6-H14.

Notice also the second drop down menu in the substance identification box. You can use this feature to find all chemicals that start with or contain a part of a name or a particular formula.

Change the drop down menu to starts with. Click search to retrieve a list of substances that start with C6-H14 as the formula.

How many results did you get for starts with C6-H14?

Return to the advanced search page by clicking Start New Query.

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Searching ChemIDplus Advanced

4 of 13Let's try a few exercises. 

Remember to return to the advanced search screen using Start New Query, rather than your browser's back button. 

 

What substance is identified by registry number 11061-68-0?

Approximately how many substances contain C6-H8-N2?

In the second question, I asked for the approximate number of substances because new substances are regularly added to ChemIDplus.

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Searching ChemIDplus Advanced

5 of 13The next type of search you can do is by the toxicity of a substance.

Return to the ChemIDplus Advanced Search screen and click on the info button (the small i) next to Toxicity to read about important toxicity terms. 

Which term is used to indicate the lowest dose of a substance reported to have caused death in animals or humans?

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Searching ChemIDplus Advanced

6 of 13Suppose you wanted to answer the following question:

What substances cause death in 50% of the human population at dose of less than 50 mg/kg?

In the the Toxicity box, select LD50 as the test.

Change the next drop-down menu to "less than."

Type 50 in the query box.

Select human in the species drop-down menu and leave the route and effect set to any. 

Click search at the top or bottom of the page. 

You should have retrieved 5 records. You may recognize some of these substances as highly toxic chemicals.

Click Start New Query to return to the advanced search page. 

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Searching ChemIDplus Advanced

7 of 13Moving down the page, we can also search by several physical properties.

Click on the drop-down menus in the Physical Properties box to explore the search options. You can also click on the info button to learn more about physical properties.

Using physical properties can help to identify an unknown substance or generate a list of substances that share certain physical characteristics.

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Searching ChemIDplus Advanced

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Let's search for substances with a boiling point between 200 and 202 degrees.

Tip: to search for a range of values, select between, and type the range with a space between the two values.

In the Physical Properties box, select boiling point and between. Type 200[space]202. Click search at the top or bottom of the page. 

You should retrieve approximately 60 substances.

Click Start New Query to return to the advanced search page. 

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Searching ChemIDplus Advanced

9 of 13The next search box on the page is for Locator Codes. Locator Codes refer to a database or resource with data present in ChemIDplus.

Click on the drop-down menu in the Locator Codes box to see a long list of resources that can be searched from ChemIDplus, which includes resources from NLM and other agencies. 

Learn more about Locator Codes and Abbreviations in ChemIDplus

You can use this feature as a limit for your searches, for example if you want to see only records with information from NIOSH (The National Institute for Occupational Safety and Health).

We'll revisit Locator Codes when we look at search results. 

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Searching ChemIDplus Advanced

10 of 13You can also search by molecular weight. It's not unusual for a researcher to want to find what substances exist within a particular molecular weight range. 

The molecular weight search is on the bottom of the right side. 

Let's try this out. Be sure you have cleared any previous searches by clicking Clear at the top or bottom of the page. 

Approximately how many substances have a molecular weight between 180 and 183? 

Notice that the molecular weight appears below the structure drawing in the search results. For example, the molecular weight of sorbitol is 182.171.

Click Start New Query to return to the advanced search interface. 

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Searching ChemIDplus Advanced

11 of 13You can combine search fields on the advanced search page, but keep in mind that ChemIDplus will automatically AND your search fields.

Try this out by finding substances that have a melting point between 212-220º AND have a molecular weight greater than 400.  

Remember to separate the melting point values with a space in your search. 

You should retrieve about 24 records. 

Click Start New Query to return to the advanced search page. 

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Searching ChemIDplus Advanced

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Notice that in each search category, ChemIDplus indicates how many records have data available in that category at the bottom of the box. In other words, not all substances have the same data in the record. 

Keep this in mind if you combine search fields. 

Which type of data is available for the fewest records?

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Searching ChemIDplus Advanced

13 of 13In ChemIDplus Advanced, you can also search by chemical structure, and that is discussed in part 2 of the ChemIDplus tutorial.

If you're not sure of the spelling of a particular chemical, or simply want to explore the database, ChemIDplus also has a browse feature. Under the top blue banner, click Browse ChemIDplus

Click the small info button (i) to the left of browse to learn more about this feature. 

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ChemIDplus Search Results

1 of 7Now we're going to take a look at how to interpret your search results. 

Starting from the ChemIDplus Advanced search page, type glycerin in the Substance Identification box, and click search

By default, it opens to the full record view. 

At the top of the record, you'll see the name of the substance and the registry number. The name of the substance is often followed by one or more abbreviations, such as USP or BAN. 

Learn about the abbreviations used in ChemIDplus

There is also a note with a basic description of the substance. Click the info button next to note to see the data source for the description. 

To the right of the note is the molecular formula, and, if available, the structure and molecular weight. 

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ChemIDplus Search Results

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In the full record view, you can use the tabs to go directly to a particular section or view the entire record. Let's look at each section. 

Click the Classifications tab.

Here you can see the classifications of the chemical and use the info button to find the data source. You can also search by these classification codes on the ChemIDplus Advanced Search page. 

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ChemIDplus Search Results

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Click the Links to Resources tab. 

These links point to additional resources for this chemical. 

File Locators point to NLM associated databases.

Superlist Locators point to regulatory agencies and scientific lists that contain information about the chemical.

Internet Locators point to external resources with biomedical data of interest for the chemical.

Clicking on the info button next to a locator name will provide a description of the resource. 

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.

For example, click on the link to HSDB under NLM Resources. It should open in a new window, which you can close when finished. 

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ChemIDplus Search Results

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Click the remaining tabs to explore the types of information available here. 

Find synonyms, registry numbers, locator codes and the molecular formula in the record.  

Gylcyl alcohol is a synonym for glycerin.

If toxicity and physical property data are available, they will be presented in a table. Also, notice that the toxicity information includes reference information. 

Close the record window. 

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ChemIDplus Search Results

5 of 7In the middle of the result for gylcerin is a long list of links to additional information. 

File Locators point to NLM associated databases.

Internet Locators point to resources with biomedical data of interest for the chemical.

SuperList Locators point to regulatory and scientific lists that contain information about the chemical. 

For a list and description of the Locator Codes used in ChemIDplus go to: http://sis.nlm.nih.gov/chem/alllocators.html 

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ChemIDplus Search Results

6 of 7Use the Locator Codes search box on the advanced search page to find chemicals that are listed on both the National Toxicology Program Report on Carcinogens (Locator Code: NTPA) and on the Workplace Hazardous Materials Information System of Canada (Locator Code: WHMI). 

Approximately how many substances are on both the National Toxicology Program Report on Carcinogens (Locator Code: NTPA) and on the Workplace Hazardous Materials Information System of Canada (Locator Code: WHMI)? 

 Start a New Query to return to the

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Conclusion

You've completed the ChemIDplus Tutorial! Now, it's your turn. Return to Moodle and download the ChemIDplus Discovery Exercise to continue exploring ChemIDplus.

Click here to return to Moodle

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