International Chemical Identifier

El IUPAC International Chemical Identifier (InChI) es un identificador de sustancias químicas, diseñado para proporcionar una forma estándar y legible de codificar la información molecular y para facilitar la búsqueda de información en bases de datos y en la web. Desarrollado inicialmente por IUPAC y NIST durante 2000–2005, el formato y algoritmos no son de propiedad y el software está disponible gratuitamente bajo la licencia LGPL.[1] El desarrollo continuo del estándar ha sido apoyado desde 2010 por la organización sin fines de lucro InChI Trust, del cual la IUPAC es un miembro. La versión actual es 1.04 y fue liberada en septiembre de 2011.

Ejemplos

CH3CH2OH
etanol
InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 (InChI estándar)

L-Ascorbic acid.svg
L-ácido ascórbico
InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1 (InChI estándar)

Referencias

  1. McNaught, Alan. «The IUPAC International Chemical Identifier:InChl», Chemistry International, IUPAC. Consultado el 18-09-2007.

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