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COCONUT Compound

P-XYLENE

CNP0227482.0 · C8H10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameP-XYLENE
IUPAC Namep-xylene
COCONUT IDCNP0227482.0
CAS106-42-3, 68650-36-2, 68411-39-2, 136777-61-2, 25951-90-0
InChIKeyURLKBWYHVLBVBO-UHFFFAOYSA-N
InChIInChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
SMILESCC1=CC=C(C)C=C1

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-0.54

Classification

NP PathwayTerpenoids
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

References (16)

  1. 10.1002/FFJ.1187
  2. 10.1002/FFJ.1248
  3. 10.1002/FFJ.2730060314
  4. 10.1016/0031-9422(82)80025-3
  5. 10.1016/0889-1575(91)90017-Z
  6. 10.1016/J.CHROMA.2004.03.057
  7. 10.1016/S0031-9422(00)80682-2
  8. 10.1016/S0031-9422(02)00208-X
  9. 10.1016/S0031-9422(82)85033-4
  10. 10.1016/S0031-9422(96)00559-6
  11. 10.1016/j.chroma.2008.12.095
  12. 10.1021/JF00063A015
  13. 10.1021/JF00069A050
  14. 10.1021/JF60209A051
  15. 10.1088/1752-7155/8/1/014001
  16. 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.