Summary

IMPPAT Phytochemical identifier: IMPHY009787

Phytochemical name: Phenylacetone

Synonymous chemical names:
1 -phenyl-2-propanone, benzyl methyl ketone

External chemical identifiers:
CID:7678, ChEMBL:CHEMBL3800510, ChEBI:52052, ZINC:ZINC000001700205, FDASRS:O7IZH10V9Y, SureChEMBL:SCHEMBL43943

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Chemical structure information

SMILES:
CC(=O)Cc1ccccc1

InChI:
InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey:
QCCDLTOVEPVEJK-UHFFFAOYSA-N

DeepSMILES:
CC=O)Ccccccc6

Functional groups:
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: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylpropanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.004

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Chemical structure download