Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001110

Phytochemical name: Naphthalene

Synonymous chemical names:
naphthalene, Naphthalene

External chemical identifiers:
CID:CID_931, ChEMBL:CHEMBL16293, ChEBI:CHEBI:16482, ZINC:ZINC000000967522, FDASRS:2166IN72UN, SureChEMBL:SCHEMBL8953, MolPort-001-738-535

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Chemical structure information

SMILES:
c1ccc2c(c1)cccc2

InChI:
InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChIKey:
UFWIBTONFRDIAS-UHFFFAOYSA-N

DeepSMILES:
cccccc6)cccc6

Link to spectral information:
MSBNK-Athens_Univ-AU592019, MSBNK-Athens_Univ-AU592004, MSBNK-Athens_Univ-AU592017, MSBNK-Athens_Univ-AU592018, MSBNK-Athens_Univ-AU592020

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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: -0.251

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Chemical structure download