Summary

IMPPAT Phytochemical identifier: IMPHY007598

Phytochemical name: Phenylacetic acid

Synonymous chemical names:
2-phenylacetic acid, benzene acetic acid, benzeneacetic acid, phenylacetic acid

External chemical identifiers:
CID:999, ChEMBL:CHEMBL1044, ChEBI:30745, ZINC:ZINC000000388462, FDASRS:ER5I1W795A, SureChEMBL:SCHEMBL1459

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Chemical structure information

SMILES:
OC(=O)Cc1ccccc1

InChI:
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)

InChIKey:
WLJVXDMOQOGPHL-UHFFFAOYSA-N

DeepSMILES:
OC=O)Ccccccc6

Functional groups:
CC(=O)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: -0.164

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Chemical structure download