Summary

IMPPAT Phytochemical identifier: IMPHY006175

Phytochemical name: 4-Methoxysalicylic acid

Synonymous chemical names:
2-hydro-xy-4-methoxy benzoic acid, 2-hydroxy,4- methoxy-benzoic acid, 2-hydroxy-4-methoxy benzoic acid, 2-hydroxy-4-methoxy-benzoic acid, 2-hydroxy-4-methoxybenzoic acid, 2-hydroxy-4-methoxybenzoic-acid, 4-methoxysalicylic acid

External chemical identifiers:
CID:75231, ChEMBL:CHEMBL507095, ChEBI:167809, ZINC:ZINC000000162391, SureChEMBL:SCHEMBL483346, MolPort-000-880-977

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C(=O)O

InChI:
InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

InChIKey:
MRIXVKKOHPQOFK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))C=O)O

Functional groups:
cC(=O)O, cO, cOC

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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: 0.266

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Chemical structure download