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COCONUT Compound

O-XYLENE

CNP0365784.0 · C8H10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameO-XYLENE
IUPAC Nameo-xylene
COCONUT IDCNP0365784.0
CAS95-47-6, 68411-84-7
InChIKeyCTQNGGLPUBDAKN-UHFFFAOYSA-N
InChIInChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
SMILESCC1=CC=CC=C1C

Properties

Molecular FormulaC8H10
Molecular Weight106.17
Exact Mass106.07825
Log P (ALogP)2.30
TPSA0.00
H-Bond Donors / Acceptors0 / 0
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness-0.69

Classification

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

Reported in GR-MAPs Plants

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

References (23)

  1. 10.1002/FFJ.2730060314
  2. 10.1016/0031-9422(82)80025-3
  3. 10.1016/0031-9422(91)84185-U
  4. 10.1016/0889-1575(91)90017-Z
  5. 10.1016/J.CHROMA.2004.03.057
  6. 10.1016/S0031-9422(82)85033-4
  7. 10.1016/S0031-9422(96)00559-6
  8. 10.1016/j.chroma.2008.12.095
  9. 10.1016/s0305-1978(02)00173-4
  10. 10.1021/JF00069A050
  11. 10.1021/JF00119A021
  12. 10.1021/JF0402633
  13. 10.1021/JF60199A053
  14. 10.1021/JF60200A011
  15. 10.1021/JF60209A051
  16. 10.1021/JF60218A022
  17. 10.1021/NP50053A034
  18. 10.1021/jf011456i
  19. 10.1080/10412905.1993.9698259
  20. 10.1080/10412905.1994.9698425
  21. 10.1080/10412905.1995.9698507
  22. 10.1088/1752-7155/8/1/014001
  23. 10.4103/0250-474X.113546

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.