Summary

IMPPAT Phytochemical identifier: IMPHY016873

Phytochemical name: Vinyl benzoate

Synonymous chemical names:
vinyl benzoate

External chemical identifiers:
CID:13037, ChEMBL:CHEMBL2260720, ChEBI:84279, ZINC:ZINC000000395557, FDASRS:F1E7C1GGKU, SureChEMBL:SCHEMBL14903

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Chemical structure information

SMILES:
C=COC(=O)c1ccccc1

InChI:
InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2

InChIKey:
KOZCZZVUFDCZGG-UHFFFAOYSA-N

DeepSMILES:
C=COC=O)cccccc6

Functional groups:
cC(=O)OC=C

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.255

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Chemical structure download