International Chemical Identifier

International Chemical Identifier (forkortet InChI) er en specifikation i form af en linjenotation til at beskrive kemiske molekyler ved brug af ASCII strenge. InChi er designet til, på en standardiseret og menneskelig læsbar måde, at kode information om molekylet og facilitere søgning i databaser og på internettet. InChI er udviklet af IUPAC og National Institute of Standards and Technology (NIST).

InChI er et alternativ til SMILES-notationen og er bedre til at beskrive fx stereokemi og tautomerisme.

InChI består af en linjenotation og en nøgle. Nøglen er en tekststreng med fast længde (25 tegn), som genereres ud fra linjenotationen vha. en hashfunktion. Nøglen er ikke forståelig af mennesker, men er velegnet til brug i søgemaskiner.

Eksempler

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

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 (standard InChI)
LFQSCWFLJHTTHZ-UHFFFAOYSA-N (InChI nøgle)


L-ascorbinsyre 		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 (standard InChI)
CIWBSHSKHKDKBQ-JLAZNSOCSA-N (InChI nøgle)

Eksterne henvisninger

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