Summary

IMPPAT Phytochemical identifier: IMPHY012123

Phytochemical name: 1-Phenyl-1,2-propanedione

Synonymous chemical names:
1-ph- 1,2-propanedione, 1-phenyl-1,2-propanedione, 1-phenylpropane-1,2-dione

External chemical identifiers:
CID:11363, ChEMBL:CHEMBL192258, ChEBI:63552, ZINC:ZINC000001683675, FDASRS:ZB5XA3GD0I, SureChEMBL:SCHEMBL180411, MolPort-001-780-114

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Chemical structure information

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

InChI:
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey:
BVQVLAIMHVDZEL-UHFFFAOYSA-N

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

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

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.063

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Chemical structure download