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COCONUT Compound

ACETOPHENONE

CNP0296349.0 · C8H8O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameACETOPHENONE
IUPAC Name1-phenylethanone
COCONUT IDCNP0296349.0
CAS98-86-2
InChIKeyKWOLFJPFCHCOCG-UHFFFAOYSA-N
InChIInChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
SMILESCC(=O)C1=CC=CC=C1

Properties

Molecular FormulaC8H8O
Molecular Weight120.15
Exact Mass120.05751
Log P (ALogP)1.89
TPSA17.07
H-Bond Donors / Acceptors0 / 1
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.52
NP-likeness-0.51

Classification

NP PathwayShikimates and Phenylpropanoids
NP Superclass
NP Class
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT

References (47)

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  2. 10.1002/FFJ.2730100408
  3. 10.1002/JLAC.198719870105
  4. 10.1002/JSFA.2740360908
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  6. 10.1016/0031-9422(95)00183-8
  7. 10.1016/0889-1575(91)90017-Z
  8. 10.1016/J.CHROMA.2004.03.057
  9. 10.1016/J.FOODCHEM.2016.04.071
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  11. 10.1016/S0031-9422(00)81276-5
  12. 10.1016/S0031-9422(00)90367-4
  13. 10.1016/S0031-9422(00)94756-3
  14. 10.1016/S0031-9422(97)00119-2
  15. 10.1016/S0031-9422(97)00221-5
  16. 10.1016/S0308-8146(00)00152-7
  17. 10.1021/BK-1993-0525.CH013
  18. 10.1021/JF00055A023
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  24. 10.1021/JF60160A011
  25. 10.1021/JF60200A011
  26. 10.1021/JF60201A022
  27. 10.1021/JF60218A053
  28. 10.1021/JF60224A025
  29. 10.1021/jf011456i
  30. 10.1055/S-2006-957552
  31. 10.1055/S-2006-959586
  32. 10.1055/S-2006-962701
  33. 10.1055/S-2007-969632
  34. 10.1080/10412905.1992.9698130
  35. 10.1080/10412905.1993.9698205
  36. 10.1080/10412905.1996.9700569
  37. 10.1088/1752-7155/8/1/014001
  38. 10.1271/BBB1961.45.373
  39. 10.1271/BBB1961.47.483
  40. 10.1271/BBB1961.48.2847

Showing 40 of 47. 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.