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COCONUT Compound

2-PHENYLETHANOL

CNP0402269.0 · C8H10O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2-PHENYLETHANOL
IUPAC Name2-phenylethanol
COCONUT IDCNP0402269.0
CAS60-12-8, 1321-27-3, 19601-20-8
InChIKeyWRMNZCZEMHIOCP-UHFFFAOYSA-N
InChIInChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
SMILESOCCC1=CC=CC=C1

Properties

Molecular FormulaC8H10O
Molecular Weight122.17
Exact Mass122.07316
Log P (ALogP)1.22
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.62
NP-likeness0.27

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylethanoids (C6-C2)
NP ClassPhenylethanoids
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzene and substituted derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Hyssopus officinalis as “Hyssopus officinalis” in COCONUT
Azadirachta indica as “Azadirachta indica” in COCONUT
Cinnamomum verum as “Cinnamomum verum; Cinnamomum zeylanicum” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (169)

  1. 10.1002/%28SICI%291099-1573%28199906%2913:4%3C329::AID-PTR458%3E3.0.CO;2-U/epdf
  2. 10.1002/(SICI)1099-1573(199906)13:4<329::AID-PTR458>3.0.CO;2-U
  3. 10.1002/1099-1026(200101/02)16:1<27::AID-FFJ937>3.0.CO;2-F
  4. 10.1002/BIT.24993
  5. 10.1002/FFJ.1248
  6. 10.1002/FFJ.2730020106
  7. 10.1002/FFJ.2730060109
  8. 10.1002/FFJ.2730060407
  9. 10.1002/FFJ.2730070108
  10. 10.1002/FFJ.2730100408
  11. 10.1002/FFJ.3227
  12. 10.1002/JCCS.200000152
  13. 10.1002/JSFA.5866
  14. 10.1007/BF00598377
  15. 10.1007/BF00629664
  16. 10.1007/BF00629779
  17. 10.1007/BF00630334
  18. 10.1007/BF00988116
  19. 10.1007/BF01940454
  20. 10.1007/S000490050010
  21. 10.1007/S004030050433
  22. 10.1007/S10600-020-02963-X
  23. 10.1016/0010-7824(90)90054-Y
  24. 10.1016/0031-9422(83)80040-5
  25. 10.1016/0031-9422(86)80032-2
  26. 10.1016/0031-9422(88)80021-9
  27. 10.1016/0031-9422(88)80051-7
  28. 10.1016/0031-9422(88)80099-2
  29. 10.1016/0031-9422(88)83085-1
  30. 10.1016/0031-9422(88)84095-0
  31. 10.1016/0031-9422(90)85126-Z
  32. 10.1016/0031-9422(91)85033-V
  33. 10.1016/0031-9422(92)80160-G
  34. 10.1016/0031-9422(94)00332-N
  35. 10.1016/0031-9422(95)00183-8
  36. 10.1016/0031-9422(95)00241-X
  37. 10.1016/0031-9422(95)00403-T
  38. 10.1016/0305-1978(87)90058-5
  39. 10.1016/0305-1978(92)90070-T
  40. 10.1016/0305-1978(96)00023-3

Showing 40 of 169. 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.