Summary

IMPPAT Phytochemical identifier: IMPHY006002

Phytochemical name: 4-(Hydroxymethyl)benzoic acid

Synonymous chemical names:
4-hydroxymethyl benzoate

External chemical identifiers:
CID:76360, ZINC:ZINC000000135484, FDASRS:9Z28L8STHD, SureChEMBL:SCHEMBL49984, MolPort-002-462-101

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Chemical structure information

SMILES:
OCc1ccc(cc1)C(=O)O

InChI:
InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)

InChIKey:
WWYFPDXEIFBNKE-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6))C=O)O

Functional groups:
CO, cC(=O)O

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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: 0.249

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Chemical structure download