Summary

IMPPAT Phytochemical identifier: IMPHY006557

Phytochemical name: 5-Hydroxyisophthalic acid

Synonymous chemical names:
5-hydroxy-1,3-benzenedicarboxylic acid, 5-hydroxyisophthalic acid, 5-oxyisophthalic acid

External chemical identifiers:
CID:69257, ZINC:ZINC000000409374, FDASRS:95UD7B188K, SureChEMBL:SCHEMBL139644, MolPort-001-768-528

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Chemical structure information

SMILES:
Oc1cc(cc(c1)C(=O)O)C(=O)O

InChI:
InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

InChIKey:
QNVNLUSHGRBCLO-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)C=O)O))))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: 0.415

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Chemical structure download