IUPAC launches new fixed-length molecular structure identifier, InChIKey

IUPAC — Wed, 03 Oct 2007 13:26:00 GMT

In collaboration with the US National Institute of Standards and Technology, IUPAC has previously developed the machine-readable International Chemical Identifier (InChI), an open-source identifier for molecular structures algorithmically generated from a two-dimensional graphical structure (see http://iupac.org/inchi). This contains full structural information and can be converted back into the original structure.

IUPAC has now launched the beta-version of software to generate a new fixed-length (25-character) identifier, derived algorithmically from InChI and known as InChIKey (see http://www.iupac.org/inchi/release102.html). Although this version of the identifier does not itself contain information about chemical structure, it will

* facilitate web searching

* allow development of a web-based InChI lookup service

* permit an InChI representation to be stored in fixed length fields

* make chemical structure database indexing easier

* allow verification of InChI character strings after network transmission.

The attached Press Release was issued on September 20th 2007