Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001616

Phytochemical name: 2,6-Dimethylbenzoquinone

Synonymous chemical names:
2,6-dimethylbenzoquinone

External chemical identifiers:
CID:CID_68241, ChEMBL:CHEMBL150643, ZINC:ZINC000001758822, FDASRS:HET5TF8ZGO, SureChEMBL:SCHEMBL21463, MolPort-003-940-973

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Chemical structure information

SMILES:
O=C1C=C(C)C(=O)C(=C1)C

InChI:
InChI=1S/C8H8O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,1-2H3

InChIKey:
SENUUPBBLQWHMF-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)C=C6)C

Functional groups:
CC1=CC(=O)C=C(C)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: 1.056

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Chemical structure download