IMPPAT Phytochemical information: 
2,6-Dimethoxy-1,4-benzoquinone
2,6-Dimethoxy-1,4-benzoquinone
Summary

SMILES: COC1=CC(=O)C=C(C1=O)OC
InChI: InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3
InChIKey: OLBNOBQOQZRLMP-UHFFFAOYSA-N
DeepSMILES: COC=CC=O)C=CC6=O))OC
Scaffold Graph/Node/Bond level: O=C1C=CC(=O)C=C1
Scaffold Graph/Node level: OC1CCC(O)CC1
Scaffold Graph level: CC1CCC(C)CC1
Functional groups: COC1=CC(=O)C=C(OC)C1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Aromatic polyketides
NP Classifier Class: Benzoquinones
Synonymous chemical names:
2,6-di-ome-benzoquinone, 2,6-dimethoxy benzoquinone, 2,6-di-ome-quinone, 2,6-dimethoxy-p-benzoquinone, 2,6-dimethoxybenzoquinone, 2,6-di-meo-benzoquinone, 2,6 dimethoxybenzoquinone, 2,6-dimethoxybenzo-quinone, 2,6-dimethoxyquinone, 2,6-dimethoxy-1,4-benzoquinone, 2-6 dimethoxy-benzoquinone
External chemical identifiers:
CID:CID_68262; ChEMBL:CHEMBL448515; ZINC:ZINC000000137119; FDASRS:1Z701W789S; SureChEMBL:SCHEMBL570683; MolPort-001-790-115
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,6-Dimethoxy-1,4-benzoquinone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 168.15
Log P RDKit 0.2
Topological polar surface area (Å2) RDKit 52.6
Number of hydrogen bond acceptors RDKit 4
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 12
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1
2,6-Dimethoxy-1,4-benzoquinone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.55
2,6-Dimethoxy-1,4-benzoquinone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.85
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.37
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No