Summary

IMPPAT Phytochemical identifier: IMPHY011476

Phytochemical name: 2,6-Dimethoxy-1,4-benzoquinone

Synonymous chemical names:
2,6 dimethoxybenzoquinone, 2,6-di-meo-benzoquinone, 2,6-di-ome-benzoquinone, 2,6-di-ome-quinone, 2,6-dimethoxy benzoquinone, 2,6-dimethoxy-1,4-benzoquinone, 2,6-dimethoxy-p-benzoquinone, 2,6-dimethoxybenzo-quinone, 2,6-dimethoxybenzoquinone, 2,6-dimethoxyquinone, 2-6 dimethoxy-benzoquinone

External chemical identifiers:
CID:68262, ChEMBL:CHEMBL448515, ZINC:ZINC000000137119, FDASRS:1Z701W789S, SureChEMBL:SCHEMBL570683, MolPort-001-790-115

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Chemical structure information

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

Functional groups:
COC1=CC(=O)C=C(OC)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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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

NP-Likeness score: 1.349

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Covalent inhibitor information

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Chemical structure download