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InChI


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A type of line notation introduced by IUPAC. The acronym stands for International Chemical Identifier. Originally, it was IChI (IUPAC chemical identifier). An InChI can give a large amount of chemical information displayed in layers and sublayers separated by forward slashes. For example, the InChI for naphthalene is InChI=1/C10H8/c-1-2-6-10-8-4-3-7-9(10)5-1/h1-8H Here, InChI=1 indicates the version of InChI used. The remainder of the string is the main layer. It consists of three sublayers. These are (1) the molecular formula (C10H8); (2) the atom-connection information (starting with c), and (3) the hydrogens present (starting with h). Other layers can be added for such information as charge, stereochemistry, and isotopic composition.

InChI=1/C10H8/c-1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

(1) the molecular formula (C10H8); (2) the atom-connection information (starting with c), and (3) the hydrogens present (starting with h).

http://wwmm.ch.cam.ac.uk/inchifaq/ An FAQ produced by the Chemistry Department, Cambridge University

http://www.iupac.org/inchi/ Information and downloads from the IUPAC site

Subjects: Chemistry.


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