Chemical Formula Search


Introduction

This section describes how to use the Advanced Search option in STN Easy to find chemical substance information using a chemical formula.

When to use

Use this strategy when you want to find chemical substance information and you know

  • Chemical structure 
  • Molecular formula 

Preview

Locating chemical substance information using a chemical formula is a 2-step process:

  1. Locate the REGISTRY record for the substance(s) of interest. 
  2. Link to substance information of interest. 

Example

Find papers discussing the substance with this structure:

1. Locate the REGISTRY record

Follow these steps to locate a REGISTRY record.

Step Do the following:

1

Select Advanced Search.

2

The Search Page appears. Select databases in a specific technology category by clicking 

3

The technology category options appear. Select

4

The Search Page reappears. From the drop-down menus in the Search Term entry area, select Molecular Formula. Type the formula in the associated entry box.

For good recall, it may be important to consider variations in molecular formula format.

5
Option: Verify the formula. Click 

6
Click 

 7

 The Answer Page appears.

Molecular formula searches often retrieve more than one match. To focus on matches with attributes of interest, click

8

The Refine Page appears. Add a chemical name fragment to the search requirements.

Tip: Use chemical name fragments describing a unique attribute of the chemical substance.

From the drop-down menus in the Search Term area, select AND from the combining operators and Words from the search term descriptor. Type the name fragment in the associated entry box.

 9
Click 

 10

 The Answer Page reappears.

   Identifiers from REGISTRY in Most Recent Order  Molecular Formula
  1

 2,5-Cyclohexadiene-1,4-dione, 3,5-dibromo-2-methyl- (9CI) (CA INDEX NAME)

3,5-Dibromo-2-methyl-1,4-benzoquinone

 C7 H4 Br2 O2
  2

 Benzoic acid, 3,5-dibromo- (6CI, 8CI, 9CI) (CA INDEX NAME)

3,5-Dibromobenzoic acid

C7 H4 Br2 O2

Click on the substance hyperlink of interest.

 9
The REGISTRY Display Page appears.


2. Link to substance information

Follow these steps to link to substance information from a REGISTRY record.

Step Do the following:

1

On the REGISTRY Display Page, scroll down to 

Click the technology category hyperlink of interest:

2

The Answer Page appears. Select the answer set of interest.

3

 Scroll down to the Answer Table to view titles.

   Titles from CAplus in Most Recent Order | Best Match Order
 1 Preparation of 2-aminopyridine derivatives as nitric oxide synthase inhibitors
 2 Preparation of diaminopropionic acid derivatives as intracellular adhesion molecule-1 (ICAM-1) binding inhibitors
 3 Chemometrical analysis of substituent effects. XIII. Comparison of substituent effects on dissociation and chemical shift in 13C NMR spectra of mono- and disubstituted benzoic acids

4

View more detail about

  • 1 title, by clicking on the title hyperlink 
  • >1 title, by clicking to place a checkmark in the boxes associated with the titles of interest. Click  


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