LibGuides: Chemistry: Searching by chemical name & formula

Introduction

This page provides an overview of resources that can be searched by chemical name and formula, as well as information on chemical identifier systems such as CAS Registry Numbers and InChI.

Searching by chemical name can be challenging - don't take zero results to mean that a compound isn't in the database! Searching by name should be combined with other methods such as searching by identifier and structure.

SciFinder

SciFinder

First-time users will need to complete an online registration process to access SciFinder. Use your Lancaster University email address to register.

You can search by chemical name in SciFinder by using the Substance Identifier tool.

This helpsheet from CAS provides an overview of searching in SciFinder by chemical name or CAS Registry Number to find a substance or group of substances.

How to: Explore by Subject Identifier

Use the Molecular Formula tool to search by formula. Formulas should be entered in Hill System order. Formula search in SciFinder is case sensitive.

Other databases

The following freely accessible databases all support searching by chemical name or formula.

ChemSpider
ChemSpider is a free chemical structure database providing access to over 58 million structures, properties, and associated information. Search by chemical name or structure. Maintained by the Royal Society of Chemistry.

ChemIDPlus
Freely available structure and nomenclature authority files for approximately 400,000 substances (about 70% have structure data) cited in National Library of Medicine (NLM) databases.

ChemIDplus has two main search options:

ChemIDplus Lite allows you to search by chemical names or CAS RNs
ChemIDplus Advanced enables you to search by chemical names, CAS RNs, structures, molecular formulas, toxicity, physical property ranges, and locator codes

A detailed help guide for ChemIDplus is available here.

PubChem
Provides information on the biological activities of small molecules, generally those with molecular weight less than 500 daltons. Freely accessible database from the National Center for Biotechnology Information.

CAS Registry numbers

CAS Registry numbers can be used to locate:

literature references
experimental and predicted physical property data
spectra
regulatory information and more

CAS Registry FAQs

This Guide from CAS provides an overview of the CAS Registry system.

CAS Registry Number Searching

This entry from the wikibook Chemical Information Sources provides an overview of searching by CAS Registry number.

InChI

InChI (the IUPAC International Chemical Identifier) is a non-proprietary identifier for chemical substances.

Both SciFinder and ChemSpider support searching by InChI.

This video provides an overview:

For more information on InChI see the IUPAC website.

NIST WebBook

NIST WebBook
Chemical and physical property data for chemical species. Data provided in the site are from collections maintained by NIST, the US National Institute of Standards and Technology, and outside contributors.

The NIST WebBook can be searched by formula or chemical name. See the following help pages from NIST for details.

The NIST WebBook also supports searching by CAS Registry Number (It is not necessary to enter the dashes in the registry number).