Summary

IMPPAT Phytochemical identifier: IMPHY000041

Phytochemical name: 1,4-Dimethylnaphthalene

Synonymous chemical names:
1,4-dimethylnaphthalene, 1,4-dimethylnapthalene

External chemical identifiers:
CID:11304, ChEMBL:CHEMBL362076, ChEBI:48609, ZINC:ZINC000001690839, FDASRS:BQH3S1I0SO, SureChEMBL:SCHEMBL161370, MolPort-003-931-368

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Chemical structure information

SMILES:
Cc1ccc(c2c1cccc2)C

InChI:
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

InChIKey:
APQSQLNWAIULLK-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6cccc6))))))C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.186

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Chemical structure download