Summary

IMPPAT Phytochemical identifier: IMPHY017706

Phytochemical name: Phenyl benzoate

Synonymous chemical names:
phenyl benzoate

External chemical identifiers:
CID:7169, ChEMBL:CHEMBL1885870, ChEBI:86919, ZINC:ZINC000000388259, FDASRS:B8A3WVZ590, SureChEMBL:SCHEMBL31888, MolPort-000-219-449

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Chemical structure information

SMILES:
O=C(c1ccccc1)Oc1ccccc1

InChI:
InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H

InChIKey:
FCJSHPDYVMKCHI-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6))))))Occcccc6

Functional groups:
cOC(c)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Oc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Depsides and depsidones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: -0.444

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Chemical structure download