Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	201157
Common Name:	Phenytoin
Systematic Name:	5,5-diphenylimidazolidine-2,4-dione
RefMet Name:	Phenytoin
Synonyms:	[PubChem Synonyms]
Exact Mass:	252.0899 (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:	C15H12N2O2
InChIKey:	CXOFVDLJLONNDW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Azolidines
ClassyFire subclass:	Imidazolidines
ClassyFire direct parent:	Phenylhydantoins
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc(cc1)C1(c2ccccc2)C(=O)NC(=O)N1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1775
CHEBI ID:	8107
HMDB ID:	HMDB0014397
KEGG ID:	C07443
Chemspider ID:	1710
Plant Metabolite Hub(Pmhub):	MS000005600

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