Summary

IMPPAT Phytochemical identifier: IMPHY016963

Phytochemical name: Phenylacetylene

Synonymous chemical names:
phenylethyne

External chemical identifiers:
CID:10821, ChEMBL:CHEMBL234833, ChEBI:167069, ZINC:ZINC000001680639, FDASRS:239WSR2IBO, SureChEMBL:SCHEMBL4884, MolPort-000-872-082

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Chemical structure information

SMILES:
C#Cc1ccccc1

InChI:
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H

InChIKey:
UEXCJVNBTNXOEH-UHFFFAOYSA-N

DeepSMILES:
C#Ccccccc6

Functional groups:
C#Cc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP-Likeness score: -1.109

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Chemical structure download