Summary

IMPPAT Phytochemical identifier: IMPHY017612

Phytochemical name: 1-Phenylbutane-2,3-dione

Synonymous chemical names:
1-phenyl-2,3-butanedione

External chemical identifiers:
CID:6428984, SureChEMBL:SCHEMBL106635

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Chemical structure information

SMILES:
O=C(C(=O)C)Cc1ccccc1

InChI:
InChI=1S/C10H10O2/c1-8(11)10(12)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey:
WZLKRAJHCPNZAA-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)C))Ccccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.011

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Chemical structure download