Summary

IMPPAT Phytochemical identifier: IMPHY002930

Phytochemical name: Benzoate

Synonymous chemical names:
benzoate

External chemical identifiers:
CID:242, ChEBI:16150, ZINC:ZINC000328578076

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Chemical structure information

SMILES:
[O-]C(=O)c1ccccc1

InChI:
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1

InChIKey:
WPYMKLBDIGXBTP-UHFFFAOYSA-M

DeepSMILES:
[O-]C=O)cccccc6

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

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.467

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Chemical structure download