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COCONUT Compound

2,6-Dimethoxy-1,4-benzoquinone

CNP0209741.0 · C8H8O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name2,6-Dimethoxy-1,4-benzoquinone
IUPAC Name2,6-dimethoxy-1,4-benzoquinone
COCONUT IDCNP0209741.0
CAS530-55-2, 26547-64-8
InChIKeyOLBNOBQOQZRLMP-UHFFFAOYSA-N
InChIInChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
SMILESCOC1=CC(=O)C=C(OC)C1=O

Properties

Molecular FormulaC8H8O4
Molecular Weight168.15
Exact Mass168.04226
Log P (ALogP)0.20
TPSA52.60
H-Bond Donors / Acceptors0 / 4
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.55
NP-likeness1.35

Classification

NP PathwayPolyketides
NP SuperclassAromatic polyketides
NP ClassBenzoquinones
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassCarbonyl compounds

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (61)

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  31. 10.1016/S0040-4020(01)82782-4
  32. 10.1016/S0968-0896(00)00225-X
  33. 10.1021/JF801792N
  34. 10.1021/NP010236W
  35. 10.1021/NP0201523
  36. 10.1021/NP050553T
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  38. 10.1021/NP068045M
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Showing 40 of 61. See all references on COCONUT.

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.