Summary

IMPPAT Phytochemical identifier: IMPHY013999

Phytochemical name: Benzene, (1E,3E)-1,3-hexadienyl-

Synonymous chemical names:
phenylhexadiene

External chemical identifiers:
CID:582279, SureChEMBL:SCHEMBL536539

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Chemical structure information

SMILES:
CCC=CC=Cc1ccccc1

InChI:
InChI=1S/C12H14/c1-2-3-4-6-9-12-10-7-5-8-11-12/h3-11H,2H2,1H3

InChIKey:
DHGJWSRGFMFRLS-UHFFFAOYSA-N

DeepSMILES:
CCC=CC=Ccccccc6

Functional groups:
cC=CC=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

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.054

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Chemical structure download