Summary

IMPPAT Phytochemical identifier: IMPHY000078

Phytochemical name: 1,8-Dimethylnaphthalene

Synonymous chemical names:
1,8-dimethylnaphthalene

External chemical identifiers:
CID:11287, ChEBI:48610, ZINC:ZINC000002034704, FDASRS:22P9FW1L76, SureChEMBL:SCHEMBL588459, MolPort-003-929-169

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Chemical structure information

SMILES:
Cc1cccc2c1c(C)ccc2

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

InChIKey:
XAABPYINPXYOLM-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6cC)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: -0.267

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Chemical structure download