Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002985

Phytochemical name: Styrene

Synonymous chemical names:
styrene*, phenylethylene, styrene

External chemical identifiers:
CID:CID_7501, ChEMBL:CHEMBL285235, ChEBI:CHEBI:27452, ZINC:ZINC000000968269, FDASRS:44LJ2U959V, SureChEMBL:SCHEMBL140, MolPort-001-779-766

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Chemical structure information

SMILES:
C=Cc1ccccc1

InChI:
InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2

InChIKey:
PPBRXRYQALVLMV-UHFFFAOYSA-N

DeepSMILES:
C=Ccccccc6

Functional groups:
cC=C

Link to spectral information:
MSBNK-Athens_Univ-AU501102, MSBNK-Athens_Univ-AU501103, MSBNK-Athens_Univ-AU501104

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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: 0.152

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Chemical structure download