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InChI and InChIKey
What are InChI and InChIKey?
✍: FYIcenter.com
InChI, short for International Chemical Identifier,
is a textual identifier for molecules developed by
the International Union of Pure and Applied Chemistry (IUPAC)
and National Institute of Standards and Technology (NIST).
Examples of InChI presentation of molecules:
Aspirin: 1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) Nitrobenzene: 1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H Nicotine: 1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 Thiamine: 1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey is a fixed length of 27 characters representation of the InChI. Examples of InChIKey presentation of molecules:
Aspirin: BSYNRYMUTXBXSQ-UHFFFAOYSA-N Nitrobenzene: LQNUZADURLCDLV-UHFFFAOYSA-N Nicotine: SNICXCGAKADSCV-JTQLQIEISA-N Thiamine: JZRWCGZRTZMZEH-UHFFFAOYSA-N
For more information, see "International Chemical Identifier" at wikipedia.org.
You can use our "Search Molecule by InChIKey" tool to search for the molecule with any given InChIKey.
⇐ SMILES (Simplified Molecular Input Line Entry Specification)
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2023-01-22, 410🔥, 0💬
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