Summary

IMPPAT Phytochemical identifier: IMPHY007073

Phytochemical name: 1,4-Naphthoquinone

Synonymous chemical names:
1,4-naphthalenedione, 1,4-naphthoquinone, 1,4-naptoquinone, naphthoquinone, α-naphthoquinone

External chemical identifiers:
CID:8530, ChEMBL:CHEMBL55934, ChEBI:27418, ZINC:ZINC000000901405, FDASRS:RBF5ZU7R7K, SureChEMBL:SCHEMBL42139, MolPort-001-768-930

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Chemical structure information

SMILES:
O=C1C=CC(=O)c2c1cccc2

InChI:
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

InChIKey:
FRASJONUBLZVQX-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=O)cc6cccc6

Functional groups:
O=C1C=CC(=O)cc1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 0.493

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Covalent inhibitor information

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Chemical structure download