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COCONUT Compound

Methylhydroquinone

CNP0324010.0 · C7H8O2 · View on COCONUT ↗

2D Structure

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Identifiers

NameMethylhydroquinone
IUPAC Name2-methylbenzene-1,4-diol
COCONUT IDCNP0324010.0
CAS95-71-6, CAS# 95-71-6
InChIKeyCNHDIAIOKMXOLK-UHFFFAOYSA-N
InChIInChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
SMILESCC1=CC(O)=CC=C1O

Properties

Molecular FormulaC7H8O2
Molecular Weight124.14
Exact Mass124.05243
Log P (ALogP)1.41
TPSA40.46
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.51
NP-likeness1.17

Classification

NP Pathway
NP Superclass
NP Class
Chemical SuperclassBenzenoids
Chemical ClassPhenols
Chemical SubclassBenzenediols

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (8)

  1. 10.1016/J.CHROMA.2004.03.057
  2. 10.1016/S0021-9673(01)89440-1
  3. 10.1016/j.bcp.2013.04.007
  4. 10.1021/NP50002A015
  5. 10.1021/NP900182M
  6. 10.1248/CPB.40.2083
  7. 10.1271/BBB1961.47.187
  8. 10.3987/COM-98-8253

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.