Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000346

Phytochemical name: Benzoic acid

Synonymous chemical names:
benzoic-acid, benzoicacid, benzoic acid, benzoic acid*

External chemical identifiers:
CID:CID_243, ChEMBL:CHEMBL541, ChEBI:CHEBI:30746, ZINC:ZINC000000001011, FDASRS:8SKN0B0MIM, SureChEMBL:SCHEMBL20185679, MolPort-000-871-563

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Chemical structure information

SMILES:
OC(=O)c1ccccc1

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

InChIKey:
WPYMKLBDIGXBTP-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6

Functional groups:
cC(=O)O

Link to spectral information:
MSBNK-Osaka_Univ-OUF00127, MSBNK-Keio_Univ-KO000322, MSBNK-Keio_Univ-KO000321, MSBNK-Keio_Univ-KO000320, MSBNK-Keio_Univ-KO000319, MSBNK-RIKEN_ReSpect-PS096901, MSBNK-Fac_Eng_Univ_Tokyo-JP004285, MSBNK-BGC_Munich-RP012811, MSBNK-BGC_Munich-RP012803, MSBNK-BGC_Munich-RP012802, MSBNK-BGC_Munich-RP012801, MSBNK-GL_Sciences_Inc-GLS00149

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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: -0.146

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Chemical structure download