Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015243

Phytochemical name: 3-Methoxybenzoic acid

Synonymous chemical names:
m-anisic acid, 3-methoxybenzoic acid

External chemical identifiers:
CID:CID_11461, ChEMBL:CHEMBL22425, ChEBI:CHEBI:88458, ZINC:ZINC000000120430, FDASRS:E2I36FH6QZ, SureChEMBL:SCHEMBL63427, MolPort-000-651-928

---

Chemical structure information

SMILES:
COc1cccc(c1)C(=O)O

InChI:
InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey:
XHQZJYCNDZAGLW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)C=O)O

Functional groups:
cC(=O)O, cOC

Link to spectral information:
MSBNK-Fiocruz-FIO00520, MSBNK-Fiocruz-FIO00521, MSBNK-Fiocruz-FIO00522, MSBNK-Fiocruz-FIO00523, MSBNK-Fiocruz-FIO00524

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

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: -0.461

---

Chemical structure download