Summary

IMPPAT Phytochemical identifier: IMPHY016389

Phytochemical name: 3-Methylstyrene

Synonymous chemical names:
3-methylstyrene

External chemical identifiers:
CID:7529, ChEMBL:CHEMBL1381662, ZINC:ZINC000002041160, FDASRS:FFK4I9430G, SureChEMBL:SCHEMBL15008, MolPort-001-792-145

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Chemical structure information

SMILES:
C=Cc1cccc(c1)C

InChI:
InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3

InChIKey:
JZHGRUMIRATHIU-UHFFFAOYSA-N

DeepSMILES:
C=Ccccccc6)C

Functional groups:
cC=C

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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: -0.354

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Chemical structure download