InChIKey
A fixed-length, 27-character hashed version of the IUPAC International Chemical Identifier (InChI). Its first block encodes the molecular skeleton and connectivity, the second encodes stereochemistry and isotopes, and the final character indicates protonation. Because it is compact and standard, it is widely used to search for structures across databases and the web, although very rare hash collisions are possible.
Related terms
CAS Registry Number
A unique numeric identifier assigned by the Chemical Abstracts Service to a specific substance, written as up…
IUPAC Name
The systematic name of a compound built according to rules set by the International Union of Pure and Applied…
SMILES
The Simplified Molecular Input Line Entry System, a way of writing a chemical structure as a line of text. At…
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