Summary

IMPPAT Phytochemical identifier: IMPHY016151

Phytochemical name: Benzoylacetone

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

External chemical identifiers:
CID:7166, ChEMBL:CHEMBL3186793, ZINC:ZINC000100006468, FDASRS:I3RUV8U115, SureChEMBL:SCHEMBL15116, MolPort-000-667-917

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Chemical structure information

SMILES:
O=C(c1ccccc1)CC(=O)C

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

InChIKey:
CVBUKMMMRLOKQR-UHFFFAOYSA-N

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

Functional groups:
CC(C)=O, cC(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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.019

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Chemical structure download