Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000507

Phytochemical name: 1,4-Benzoquinone

Synonymous chemical names:
quinones, 1,4-benzoquinone, Quinone, para-benzoquinone, benzoquinone, 1,4, benzoquinone, 1,4-Benzoquinone, quinone, p-benzoquinone, p-Benzoquinone, benzoquinones

External chemical identifiers:
CID:CID_4650, ChEMBL:CHEMBL8320, ChEBI:CHEBI:16509, ZINC:ZINC000000895247, FDASRS:3T006GV98U, SureChEMBL:SCHEMBL18103, MolPort-001-760-607

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Chemical structure information

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

InChI:
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

InChIKey:
AZQWKYJCGOJGHM-UHFFFAOYSA-N

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

Functional groups:
O=C1C=CC(=O)C=C1

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS063201

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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-Likeness score: 0.585

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Chemical structure download