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COCONUT Compound

2-Hydroxy-6-methoxybenzoic acid

CNP0192684.0 · C8H8O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-Hydroxy-6-methoxybenzoic acid
IUPAC Name2-hydroxy-6-methoxy-benzoic acid
COCONUT IDCNP0192684.0
CAS3147-64-6
InChIKeyAAUQLHHARJUJEH-UHFFFAOYSA-N
InChIInChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)
SMILESCOC1=CC=CC(O)=C1C(=O)O

Properties

Molecular FormulaC8H8O4
Molecular Weight168.15
Exact Mass168.04226
Log P (ALogP)1.10
TPSA66.76
H-Bond Donors / Acceptors2 / 3
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.69
NP-likeness0.62

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenolic acids (C6-C1)
NP ClassSimple phenolic acids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzoic acids and derivatives

Reported in GR-MAPs Plants

Gloriosa superba as “Gloriosa superba” in COCONUT

References (11)

  1. 10.1002/JMS.314
  2. 10.1016/0031-9422(88)80683-6
  3. 10.1016/0031-9422(89)80310-3
  4. 10.1016/J.FITOTE.2006.01.006
  5. 10.1016/J.JEP.2008.05.012
  6. 10.1016/S0031-9422(00)82343-2
  7. 10.1016/j.jep.2008.05.012
  8. 10.1039/CT9150700835
  9. 10.1055/S-2005-864097
  10. 10.1071/ch9681379
  11. 10.2307/3760381

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.