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COCONUT Compound

ETHYLBENZENE

CNP0245508.0 · C8H10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameETHYLBENZENE
IUPAC Nameethylbenzene
COCONUT IDCNP0245508.0
CAS100-41-4, 158507-69-8, 68908-88-3, 20302-26-5, 287399-33-1, 27536-89-6, 70955-17-8
InChIKeyYNQLUTRBYVCPMQ-UHFFFAOYSA-N
InChIInChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
SMILESCCC1=CC=CC=C1

Properties

Molecular FormulaC8H10
Molecular Weight106.17
Exact Mass106.07825
Log P (ALogP)2.25
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness-0.77

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

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

References (21)

  1. 10.1002/FFJ.1248
  2. 10.1002/FFJ.2730060314
  3. 10.1007/S00226-009-0282-1
  4. 10.1016/0031-9422(91)84185-U
  5. 10.1016/0889-1575(91)90017-Z
  6. 10.1016/J.CHROMA.2004.03.057
  7. 10.1016/J.PHYTOCHEM.2009.07.031
  8. 10.1016/j.chroma.2008.12.095
  9. 10.1021/JF00069A050
  10. 10.1021/JF0402633
  11. 10.1021/JF60200A011
  12. 10.1021/JF60209A051
  13. 10.1055/S-2006-961495
  14. 10.1080/00021369.1990.10870456
  15. 10.1080/10412905.1992.9698128
  16. 10.1080/10412905.1993.9698259
  17. 10.1080/10412905.1994.9698401
  18. 10.1080/10412905.2016.1178182
  19. 10.1246/NIKKASHI1948.78.1031
  20. 10.1271/BBB1961.54.3335
  21. 10.5897/jmpr2015.5951

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.