Summary

IMPPAT Phytochemical identifier: IMPHY012213

Phytochemical name: 2,5-Dihydroxyterephthalic acid

Synonymous chemical names:
2,5-dihydroxy terephthalic acid

External chemical identifiers:
CID:69131, ChEMBL:CHEMBL4464247, ZINC:ZINC000000337612, SureChEMBL:SCHEMBL163610, MolPort-003-803-775

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Chemical structure information

SMILES:
OC(=O)c1cc(O)c(cc1O)C(=O)O

InChI:
InChI=1S/C8H6O6/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)

InChIKey:
OYFRNYNHAZOYNF-UHFFFAOYSA-N

DeepSMILES:
OC=O)cccO)ccc6O)))C=O)O

Functional groups:
cC(=O)O, cO

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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: 0.394

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Chemical structure download