Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46441
Common Name:	Styrene
Systematic Name:	ethenylbenzene
RefMet Name:	Styrene
Synonyms:	[PubChem Synonyms]
Exact Mass:	104.0626 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C8H8
InChIKey:	PPBRXRYQALVLMV-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Styrenes [C0000037]
ClassyFire direct parent:	Styrenes [C0000037]
MoNA MS spectra:	View MS spectra
SMILES:	C=Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7501
CHEBI ID:	27452
HMDB ID:	HMDB0034240
KEGG ID:	C07083
Chemspider ID:	7220
MetaCyc ID:	CPD-1092
Natural Products Atlas ID:	NP015288
EPA CompTox DB:	DTXCID501284
Plant Metabolite Hub(Pmhub):	MS000008403

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y