Summary

IMPPAT Phytochemical identifier: IMPHY013745

Phytochemical name: 2-Benzoylbenzoic acid

Synonymous chemical names:
o-benzylbezoic acid

External chemical identifiers:
CID:6813, ChEMBL:CHEMBL196812, ZINC:ZINC000000157193, FDASRS:1N20Y812XW, SureChEMBL:SCHEMBL76332, MolPort-000-679-611

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Chemical structure information

SMILES:
O=C(c1ccccc1C(=O)O)c1ccccc1

InChI:
InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)

InChIKey:
FGTYTUFKXYPTML-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6C=O)O))))))))cccccc6

Functional groups:
cC(=O)O, cC(c)=O

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzophenones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.358

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Chemical structure download