Summary

IMPPAT Phytochemical identifier: IMPHY016197

Phytochemical name: 1,7-Dimethylnaphthalene

Synonymous chemical names:
1,7-dimethylnaphthalene

External chemical identifiers:
CID:11326, ChEMBL:CHEMBL373024, ChEBI:48612, ZINC:ZINC000001690445, FDASRS:TRF323Y1QW, SureChEMBL:SCHEMBL597735

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Chemical structure information

SMILES:
Cc1ccc2c(c1)c(C)ccc2

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

InChIKey:
SPUWFVKLHHEKGV-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)cC)ccc6

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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 Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.583

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Chemical structure download