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COCONUT Compound

benzoic acid

CNP0136227.0 · C7H6O2 · View on COCONUT ↗

2D Structure

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Identifiers

Namebenzoic acid
IUPAC Namebenzoic acid
COCONUT IDCNP0136227.0
CAS65-85-0, 14322-82-8
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
SMILESO=C(O)C1=CC=CC=C1

Properties

Molecular FormulaC7H6O2
Molecular Weight122.12
Exact Mass122.03678
Log P (ALogP)1.38
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.61
NP-likeness-0.15

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

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Catharanthus roseus as “Catharanthus roseus” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Mentha Arvensis as “Mentha arvensis” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (210)

  1. 10.1002/(SICI)1099-1565(199603)7:2<97::AID-PCA286>3.0.CO;2-M
  2. 10.1002/CBDV.201000373
  3. 10.1002/CHIN.200313168
  4. 10.1002/CHIN.200315211
  5. 10.1002/CHIN.200337190
  6. 10.1002/CHIN.200342212
  7. 10.1002/CHIN.200434239
  8. 10.1002/CHIN.200533256
  9. 10.1002/FFJ.2730070108
  10. 10.1002/FFJ.2730100408
  11. 10.1002/J.1537-2197.1936.TB09011.X
  12. 10.1002/JCCS.199500136
  13. 10.1002/JCCS.199800081
  14. 10.1002/JCCS.200200041
  15. 10.1002/JPS.3080110306
  16. 10.1007/BF00487242
  17. 10.1007/BF00563959
  18. 10.1007/BF00575727
  19. 10.1007/BF00629650
  20. 10.1007/BF00629791
  21. 10.1007/BF00714911
  22. 10.1007/BF00993699
  23. 10.1007/BF02065988
  24. 10.1007/S00217-006-0252-X
  25. 10.1007/S00425-015-2460-8
  26. 10.1007/S004250100657
  27. 10.1007/S10600-012-0194-4
  28. 10.1007/S11306-016-1051-4
  29. 10.1007/S11306-017-1284-X
  30. 10.1007/S11306-019-1503-8
  31. 10.1007/S11418-006-0122-7
  32. 10.1007/S11418-008-0225-4
  33. 10.1007/s00425-015-2460-8
  34. 10.1016/0021-9673(95)00585-B
  35. 10.1016/0031-9422(80)83085-8
  36. 10.1016/0031-9422(88)80758-1
  37. 10.1016/0031-9422(88)80795-7
  38. 10.1016/0031-9422(88)83029-2
  39. 10.1016/0031-9422(89)80310-3
  40. 10.1016/0031-9422(90)85186-J

Showing 40 of 210. 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.