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COCONUT Compound

STYRENE

CNP0111430.0 · C8H8 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameSTYRENE
IUPAC Namestyrene
COCONUT IDCNP0111430.0
CAS100-42-5, 9003-53-6, 25086-18-4, 12770-88-6, 6911-81-5, 98444-30-5
InChIKeyPPBRXRYQALVLMV-UHFFFAOYSA-N
InChIInChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
SMILESC=CC1=CC=CC=C1

Properties

Molecular FormulaC8H8
Molecular Weight104.15
Exact Mass104.06260
Log P (ALogP)2.33
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness0.15

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassPhenylpropanoids (C6-C3)
NP ClassCinnamic acids and derivatives
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassBenzene and substituted derivatives

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Styrax officinale as “Styrax officinalis” in COCONUT
Crocus sativus as “Crocus sativus” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT

References (27)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1016/J.FOODCHEM.2013.11.092
  3. 10.1016/J.FOODCONT.2013.06.056
  4. 10.1016/J.JBIOSC.2016.05.005
  5. 10.1016/J.PHYTOCHEM.2011.09.002
  6. 10.1016/J.RENENE.2017.12.012
  7. 10.1016/S0031-9422(00)85398-4
  8. 10.1016/S0031-9422(02)00004-3
  9. 10.1016/S0031-9422(96)00559-6
  10. 10.1016/S0045-6535(99)00015-6
  11. 10.1016/j.jbiosc.2016.05.005
  12. 10.1016/s0045-6535(99)00015-6
  13. 10.1021/JF00069A050
  14. 10.1021/JF00112A014
  15. 10.1021/JF00119A021
  16. 10.1021/JF0402633
  17. 10.1021/JF802570W
  18. 10.1080/00021369.1990.10870456
  19. 10.1080/10412905.1992.9698127
  20. 10.1080/10412905.1995.9698580
  21. 10.1080/10412905.2007.9699951
  22. 10.1080/10942912.2016.1155057
  23. 10.1088/1752-7155/8/1/014001
  24. 10.1186/1471-2180-11-219
  25. 10.1271/BBB1961.54.3335
  26. 10.3891/ACTA.CHEM.SCAND.21-0945
  27. 10.3891/ACTA.CHEM.SCAND.21-2076

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.