|
Menu

COCONUT Compound

PHENYLACETIC ACID

CNP0311203.0 · C8H8O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePHENYLACETIC ACID
IUPAC Name2-phenylacetic acid
COCONUT IDCNP0311203.0
CAS103-82-2, 51146-16-8, 17303-65-0
InChIKeyWLJVXDMOQOGPHL-UHFFFAOYSA-N
InChIInChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
SMILESO=C(O)CC1=CC=CC=C1

Properties

Molecular FormulaC8H8O2
Molecular Weight136.15
Exact Mass136.05243
Log P (ALogP)1.31
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.67
NP-likeness-0.16

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzene and substituted derivatives

Reported in GR-MAPs Plants

Pelargonium graveolens as “Pelargonium graveolens” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (56)

  1. 10.1002/FFJ.2730070108
  2. 10.1002/bms.1200170310
  3. 10.1007/BF00988325
  4. 10.1007/BF00988330
  5. 10.1007/BF00993699
  6. 10.1007/S10600-010-9572-Y
  7. 10.1007/S10600-010-9659-5
  8. 10.1007/S10600-010-9690-6
  9. 10.1007/S11306-016-1051-4
  10. 10.1016/0031-9422(88)80021-9
  11. 10.1016/0031-9422(93)80022-K
  12. 10.1016/0031-9422(95)00183-8
  13. 10.1016/S0031-9422(00)94609-0
  14. 10.1016/j.biortech.2012.02.059
  15. 10.1021/JF00116A072
  16. 10.1021/JF020398D
  17. 10.1021/JF60071A008
  18. 10.1021/JF60197A010
  19. 10.1021/JF60199A018
  20. 10.1021/JF60209A051
  21. 10.1021/JF960625+
  22. 10.1021/NP049621M
  23. 10.1021/NP1005345
  24. 10.1021/NP50116A007
  25. 10.1021/NP50116A018
  26. 10.1021/NP50126A026
  27. 10.1021/NP700751B
  28. 10.1021/NP900528M
  29. 10.1021/jf960625+
  30. 10.1021/np1005345
  31. 10.1021/np900528m
  32. 10.1034/J.1399-3054.2002.1150220.X
  33. 10.1038/MSB.2011.65
  34. 10.1038/NBT.2488
  35. 10.1038/nbt.2488
  36. 10.1055/S-0028-1099948
  37. 10.1073/pnas.1114410109
  38. 10.1080/10412905.1990.9697881
  39. 10.1080/14786410802228439
  40. 10.1080/14786419.2018.1508148

Showing 40 of 56. 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.