Summary

IMPPAT Phytochemical identifier: IMPHY016242

Phytochemical name: 2-(Hydroxymethyl)benzoic acid

Synonymous chemical names:
2-hydroxymethyl benzoic acid

External chemical identifiers:
CID:11920, ZINC:ZINC000000900396, FDASRS:KJ3Z1IJ8O3, SureChEMBL:SCHEMBL374696, MolPort-000-004-135

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Chemical structure information

SMILES:
OCc1ccccc1C(=O)O

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

InChIKey:
MGMNPSAERQZUIM-UHFFFAOYSA-N

DeepSMILES:
OCcccccc6C=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: 0.094

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Chemical structure download