Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56001
Common Name:	Phosmet
Systematic Name:	S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl phosphorodithioate
RefMet Name:	Phosmet
Synonyms:	Decemthion; Fosmet; O,O-Dimethyl S-(phthalimidomethyl) dithiophosphate; O,O-Dimethyl S-phthalimidomethyl phosphorodithioate; O,O-Dimethyl phthalimidomethyl phosphorodithioate; PMP; S-((1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl)phosphorodithioic acid O,O-dimethyl ester; S-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl] O,O-dimethyl dithiophosphate [PubChem Synonyms]
Exact Mass:	316.9945 (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:	C11H12NO4PS2
InChIKey:	LMNZTLDVJIUSHT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Isoindoles and derivatives [C0001819]
ClassyFire subclass:	Isoindolines [C0002496]
ClassyFire direct parent:	Phthalimides [C0004749]
Massbank MS spectra:	View MS spectra
SMILES:	COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12901
CHEBI ID:	38786
HMDB ID:	HMDB0256463
EPA CompTox DB:	DTXCID004261
Plant Metabolite Hub(Pmhub):	MS000002356

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