Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007744

Phytochemical name: Allylbenzene

Synonymous chemical names:
2-propenylbenzene

External chemical identifiers:
CID:CID_9309, ChEMBL:CHEMBL501879, ZINC:ZINC000001561526, SureChEMBL:SCHEMBL21274, MolPort-000-150-899

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Chemical structure information

SMILES:
C=CCc1ccccc1

InChI:
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2

InChIKey:
HJWLCRVIBGQPNF-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6

Functional groups:
C=CC

Link to spectral information:
MSBNK-Fac_Eng_Univ_Tokyo-JP004714

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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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.455

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Chemical structure download