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The IUPAC International Chemical Identifier

Version 1 of IUPAC's International Chemical Identifier (InChI) has now been released; software, documentation, source code and licensing conditions are available from the IUPAC website at www.iupac.org/inchi.

To allow trademark copyright and licensing issues to be resolved, the name of the Identifier has been changed to International Chemical Identifier (InChI) [formerly IUPAC-NIST Chemical Identifier (INChI)].

For InChI to fulfill its potential, software developers will need to incorporate it into their products. It has already been included as an integral component of Chemical Markup Language <www.xml-cml.org>, and InChI files can be generated easily by using a freely available structure-drawing program. Further developments will ensure that anyone can easily obtain an InChI file at the desktop, or convert an InChI file back into a displayed structure. Developers should note that arrangements for establishing InChI as an Open Source project are being investigated.

Possible future applications include:

  • ordering chemicals from suppliers
  • finding compounds in the chemical/patent/general literature via text-based search engines such as Google
  • communication between databases
  • merging data collections developed using different systems/protocols.
  • maintaining a laboratory chemical inventory or any broad-based local chemical collection
  • passing the 'identity' of a substance to a colleague for use in any of the above

A supplementary project has been initiated with the following

  • to promote the use of the Identifier throughout the chemical information community
  • to extend its applicability to include polymeric structures
  • to explore the need for other extensions, including the ability to handle Markush structures, and to include information on other attributes such as phases and excited states.


We thank Nick Day (Unilever Centre for Molecular Informatics, Cambridge University) for preparing a comprehensive "unofficial" InChI FAQ, available at http://wwmm.ch.cam.ac.uk/inchifaq/.



<announcement published in Chem. Int. Jul/Aug 2005 issue>


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