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Chemistry: Substance & Reaction Searching

About

Many chemistry databases may be searched by substance and/or by reaction. Each database handles this function differently but the principles are the same.

Substance Searching

There are a variety of ways to search the chemical literature. Search for substances or reactions using a chemical identifier or by drawing the chemical structure or substructure. Below are some videos and help resources on searching for substances in various databases.

SciFinder

Structure searching videos. Short videos on topics such as:

  • Input structures using a the drawing editor
  • Use a structure search to find compounds
  • Conduct an exact structure search
  • Conduct a substructure search
  • Conduct a similarity structure search
  • Manage substitution with structure drawing tools

Training materials - videos by topic and overview materials

Reaxys

Short video tutorials:

  • Using Quick search in Reaxys
  • Using the Query builder
  • How to create a structure drawing in Reaxys

ChemSpider

Help page includes text & videos on search about using ChemSpider: 

  • Simple search
  • Structure searching, substructure, similarity, and advanced searching 

Chemical Identifiers

Chemical Name: Chemicals can have dozens of synonyms. Common types of chemical names include:

  • Common name

e.g. ibuprofen

  • Trade name

e.g. Advil

e.g. 2-(4-isobutylphenyl)propanoic acid

  • Other synonyms

e.g. list of synonyms for ibuprofen

Molecular Formula: Be careful using molecular formula to search; many substances have the same molecular formula.

e.g. C13H18O2

CAS Registry Number: CAS Registry Numbers are unique chemical identifiers. CAS Numbers are proprietary identifiers maintained by Chemical Abstact Services (CAS), makers of SciFinder. Many chemistry databases make use of CAS Numbers.

e.g. 15687-27-1

Wikipedia/Common Chemistry: This Wikipedia/CAS collaboration is handy for finding identifiers for common chemicals.