Summary

IMPPAT Phytochemical identifier: IMPHY002992

Phytochemical name: Menadione

Synonymous chemical names:
2-methyl-1,4-naphthoquinone, menadione, vitamin k3

External chemical identifiers:
CID:4055, ChEMBL:CHEMBL590, ChEBI:28869, ZINC:ZINC000000001677, FDASRS:723JX6CXY5, SureChEMBL:SCHEMBL25970, MolPort-001-766-699

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Chemical structure information

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

InChI:
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

InChIKey:
MJVAVZPDRWSRRC-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C=O)cc6cccc6

Functional groups:
CC1=CC(=O)ccC1=O

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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: 1.101

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Covalent inhibitor information

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Chemical structure download