Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002992

Phytochemical name: 2,3-Butanedione

Synonymous chemical names:
butanedione, 2,3-butanedione, diacetyl, butane-2,3-dione, 23-bu,tanedione

External chemical identifiers:
CID:CID_650, ChEMBL:CHEMBL365809, ChEBI:CHEBI:16583, ZINC:ZINC000001532732, FDASRS:K324J5K4HM, SureChEMBL:SCHEMBL20472, MolPort-001-768-865

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Chemical structure information

SMILES:
CC(=O)C(=O)C

InChI:
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

InChIKey:
QSJXEFYPDANLFS-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=O)C

Functional groups:
CC(=O)C(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Oxygenated hydrocarbons

NP-Likeness score: 0.107

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Chemical structure download