Summary

IMPPAT Phytochemical identifier: IMPHY002743

Phytochemical name: 2,5-Dimethoxy-1,4-benzoquinone

Synonymous chemical names:
2,5-dimethoxy-p-benzoquinone, 2,5-dimethoxybenzoquinone, 2,5-dimethoxyquinone

External chemical identifiers:
CID:101405, ChEMBL:CHEMBL465063, ChEBI:173763, ZINC:ZINC000001603364, FDASRS:XJL7OE03FS, SureChEMBL:SCHEMBL49737, MolPort-001-783-256

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Chemical structure information

SMILES:
COC1=CC(=O)C(=CC1=O)OC

InChI:
InChI=1S/C8H8O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3

InChIKey:
RMMPZDDLWLALLJ-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)C=CC6=O)))OC

Functional groups:
COC1=CC(=O)C(OC)=CC1=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: 1.126

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Chemical structure download