Summary

IMPPAT Phytochemical identifier: IMPHY017153

Phytochemical name: 1,4,6-Trimethylnaphthalene

Synonymous chemical names:
1,4,6-trimethyl naphthalene

External chemical identifiers:
CID:16479, ZINC:ZINC000001592369, FDASRS:QZR768DQFJ, SureChEMBL:SCHEMBL4888023

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Chemical structure information

SMILES:
Cc1ccc2c(c1)c(C)ccc2C

InChI:
InChI=1S/C13H14/c1-9-4-7-12-10(2)5-6-11(3)13(12)8-9/h4-8H,1-3H3

InChIKey:
VGKRZAKNKJAKDN-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)cC)ccc6C

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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: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: -0.176

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Chemical structure download