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COCONUT Compound

3,4-DIHYDROXYBENZOIC ACID

CNP0348948.0 · C7H6O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name3,4-DIHYDROXYBENZOIC ACID
IUPAC Name3,4-dihydroxybenzoic acid
COCONUT IDCNP0348948.0
CAS99-50-3
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
SMILESO=C(O)C1=CC=C(O)C(O)=C1

Properties

Molecular FormulaC7H6O4
Molecular Weight154.12
Exact Mass154.02661
Log P (ALogP)0.80
TPSA77.76
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness0.74

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

Andrographis paniculata as “Andrographis paniculata” in COCONUT
Ocimum sanctum as “Ocimum tenuiflorum” in COCONUT
Centella asiatica as “Centella asiatica” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Salvia officinalis as “Salvia officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Ocimum tenuiflorum as “Ocimum tenuiflorum” in COCONUT
Vitex negundo as “Vitex negundo” in COCONUT
Valeriana jatamansi as “Valeriana jatamansi” in COCONUT
Cassia angustifolia as “Senna alexandrina” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT
Commiphora wightii as “Commiphora mukul” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Emblica officinalis as “Phyllanthus Emblica” in COCONUT
Oryza sativa as “Oryza Sativa; Oryza sativa cv. Heugjinjubyeo” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum; Gossypium hirsutum L.” in COCONUT

References (468)

  1. 10.1002/(SICI)1096-9888(199706)32:6<645::AID-JMS518>3.0.CO;2-P
  2. 10.1002/(SICI)1097-0010(19990515)79:7<1003::AID-JSFA317>3.0.CO;2-F
  3. 10.1002/(SICI)1099-1565(199901/02)10:1<6::AID-PCA431>3.0.CO;2-0
  4. 10.1002/1099-1565(200011/12)11:6<375::AID-PCA539>3.0.CO;2-0
  5. 10.1002/CBDV.200900007
  6. 10.1002/CBDV.201100002
  7. 10.1002/CBER.19610941204
  8. 10.1002/CBER.19610941205
  9. 10.1002/CHIN.200434239
  10. 10.1002/CHIN.200511237
  11. 10.1002/CHIN.200516167
  12. 10.1002/ELPS.201300646
  13. 10.1002/HLCA.19470300226
  14. 10.1002/HLCA.200490070
  15. 10.1002/HLCA.200790187
  16. 10.1002/HLCA.201000250
  17. 10.1002/JCCS.199500076
  18. 10.1002/JCCS.199500128
  19. 10.1002/JCCS.199800035
  20. 10.1002/JCCS.200000028
  21. 10.1002/JCCS.200000029
  22. 10.1002/JCCS.200200041
  23. 10.1002/JLAC.19666920122
  24. 10.1002/JMS.395
  25. 10.1002/JPS.2600530403
  26. 10.1002/JPS.3080220609
  27. 10.1002/JSFA.2740420206
  28. 10.1002/JSFA.2740500106
  29. 10.1002/JSFA.7075
  30. 10.1002/JSSC.200500003
  31. 10.1002/PCA.672
  32. 10.1002/PTR.1139
  33. 10.1002/PTR.1628
  34. 10.1002/PTR.2639
  35. 10.1002/PTR.2650040508
  36. 10.1002/RCM.5123
  37. 10.1006/JFCA.1999.0868
  38. 10.1006/JFCA.2002.1071
  39. 10.1007/978-3-642-73686-5_3
  40. 10.1007/BF00381261

Showing 40 of 468. See all references on COCONUT.

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.