Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005850

Phytochemical name: Terephthalic acid

Synonymous chemical names:
terephthalic acid

External chemical identifiers:
CID:CID_7489, ChEMBL:CHEMBL1374420, ChEBI:CHEBI:15702, ZINC:ZINC000012358714, FDASRS:6S7NKZ40BQ, SureChEMBL:SCHEMBL1655, MolPort-001-781-626

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Chemical structure information

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

InChI:
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)

InChIKey:
KKEYFWRCBNTPAC-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccccc6))C=O)O

Functional groups:
cC(=O)O

Link to spectral information:
MSBNK-Osaka_Univ-OUF00126, MSBNK-Keio_Univ-KO001962, MSBNK-Keio_Univ-KO001961, MSBNK-Keio_Univ-KO001958, MSBNK-Keio_Univ-KO001959, MSBNK-Keio_Univ-KO001960

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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: -0.042

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Chemical structure download