international chemical identifier

initialism: InChI
https://doi.org/10.1351/goldbook.11456
A non-proprietary canonical identifier of chemical substances that can be used in printed and electronic data sources to enable easier linking of diverse data compilations.
Examples:
  1. Chloroacetic acid, "InChI=1/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1".
  2. 2-Methylpyridine, "InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3".
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 248 [Terms] [Paper]
Citation: 'international chemical identifier' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11456 RIS BibTex EndNote
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