Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015581

Phytochemical name: 4-Aminobenzoic acid

Synonymous chemical names:
p-aminobenzoic acid

External chemical identifiers:
CID:CID_978, ChEMBL:CHEMBL542, ChEBI:CHEBI:30753, ZINC:ZINC000000000920, FDASRS:TL2TJE8QTX, SureChEMBL:SCHEMBL8249, MolPort-001-783-929

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Chemical structure information

SMILES:
OC(=O)c1ccc(cc1)N

InChI:
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

InChIKey:
ALYNCZNDIQEVRV-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6))N

Functional groups:
cC(=O)O, cN

Link to spectral information:
MSBNK-Keio_Univ-KO002122, MSBNK-RIKEN_ReSpect-PS010704, MSBNK-RIKEN_ReSpect-PS010703, MSBNK-RIKEN_ReSpect-PS010702, MSBNK-RIKEN_ReSpect-PS010701, MSBNK-RIKEN_ReSpect-PS010705, MSBNK-Osaka_Univ-OUF00060, MSBNK-Keio_Univ-KO002121, MSBNK-RIKEN-PR100063, MSBNK-Keio_Univ-KO002119, MSBNK-Keio_Univ-KO002118, MSBNK-Keio_Univ-KO000088, MSBNK-Keio_Univ-KO000087, MSBNK-Keio_Univ-KO000086, MSBNK-Keio_Univ-KO000085, MSBNK-Keio_Univ-KO000084, MSBNK-Keio_Univ-KO002120

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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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1), Small peptides

NP Classifier Class: Aminoacids, Simple phenolic acids

NP-Likeness score: -0.071

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Chemical structure download