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COCONUT Compound

3-Hydroxybenzoic acid

CNP0217243.0 · C7H6O3 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3-Hydroxybenzoic acid
IUPAC Name3-hydroxybenzoic acid
COCONUT IDCNP0217243.0
CAS99-06-9, 25302-76-5
InChIKeyIJFXRHURBJZNAO-UHFFFAOYSA-N
InChIInChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
SMILESO=C(O)C1=CC=CC(O)=C1

Properties

Molecular FormulaC7H6O3
Molecular Weight138.12
Exact Mass138.03169
Log P (ALogP)1.09
TPSA57.53
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness0.33

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

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT

References (24)

  1. 10.1002/(SICI)1099-1565(199901/02)10:1<6::AID-PCA431>3.0.CO;2-0
  2. 10.1002/JMS.314
  3. 10.1002/ptr.6000
  4. 10.1007/BF00575727
  5. 10.1007/BF00993699
  6. 10.1007/BF02977339
  7. 10.1007/S11103-006-9123-X
  8. 10.1016/J.PHYTOCHEM.2009.04.008
  9. 10.1016/S0031-9422(00)86043-4
  10. 10.1021/JF020055F
  11. 10.1021/JF020957G
  12. 10.1021/jf4025135
  13. 10.1038/200575A0
  14. 10.1038/200575a0
  15. 10.1073/pnas.1015773108
  16. 10.1076/PHBI.41.5.375.15938
  17. 10.1080/1057563021000060103
  18. 10.1080/10575630290034258
  19. 10.1093/jn/133.6.1806
  20. 10.1111/J.1365-2621.1987.TB14056.X
  21. 10.1515/ZNC-1996-7-814
  22. 10.1515/ZNC-2001-9-1012
  23. 10.3389/FMOLB.2018.00096
  24. 10.5586/ASBP.1988.009

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.