Summary

IMPPAT Phytochemical identifier: IMPHY005121

Phytochemical name: 1,6,7-Trimethylnaphthalene

Synonymous chemical names:
2,3,5-trimethyl-naphthalene, 2,3,5-trimethylnaphthalene

External chemical identifiers:
CID:16732, ChEBI:89809, ZINC:ZINC000001575417, FDASRS:4WC055TBJ9, SureChEMBL:SCHEMBL597771, MolPort-003-959-801

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Chemical structure information

SMILES:
Cc1cc2c(cc1C)cccc2C

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

InChIKey:
JBXULKRNHAQMAS-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6C)))cccc6C

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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, Terpenoids

NP-Likeness score: -0.182

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Chemical structure download