Summary

IMPPAT Phytochemical identifier: IMPHY016818

Phytochemical name: Phenyl acetate

Synonymous chemical names:
phenol acetate

External chemical identifiers:
CID:31229, ChEMBL:CHEMBL289559, ChEBI:8082, ZINC:ZINC000000388064, FDASRS:355G9R500Y, SureChEMBL:SCHEMBL35500, MolPort-047-346-006

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Chemical structure information

SMILES:
CC(=O)Oc1ccccc1

InChI:
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

InChIKey:
IPBVNPXQWQGGJP-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6

Functional groups:
cOC(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: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.013

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Chemical structure download