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COCONUT Compound

M-XYLENE

CNP0152592.0 · C8H10 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameM-XYLENE
IUPAC Namem-xylene
COCONUT IDCNP0152592.0
CAS108-38-3, 68908-87-2, 1330-20-7
InChIKeyIVSZLXZYQVIEFR-UHFFFAOYSA-N
InChIInChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
SMILESCC1=CC=CC(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-0.86

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassBenzene and substituted derivatives
Chemical SubclassXylenes

Reported in GR-MAPs Plants

Centella asiatica as “Centella asiatica” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (16)

  1. 10.1002/FFJ.1248
  2. 10.1002/FFJ.2730060314
  3. 10.1016/0031-9422(82)80025-3
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1016/S0031-9422(00)80682-2
  6. 10.1016/S0031-9422(82)85033-4
  7. 10.1016/S0031-9422(96)00559-6
  8. 10.1021/JF00063A015
  9. 10.1021/JF00069A050
  10. 10.1021/NP50053A034
  11. 10.1021/jf011456i
  12. 10.1080/10412905.1994.9698382
  13. 10.1080/10412905.1995.9698580
  14. 10.1096/fj.06-6927com
  15. 10.1271/BBB1961.55.1655
  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.