Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43112
Common Name:	Disulfiram
Systematic Name:	N,N-diethyl[(diethylcarbamothioyl)disulfanyl]carbothioamide
RefMet Name:	Disulfiram
Synonyms:	[PubChem Synonyms]
Exact Mass:	296.0509 (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:	C10H20N2S4
InChIKey:	AUZONCFQVSMFAP-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Amines [C0002449]
ClassyFire direct parent:	Thiuram disulfides [C0004791]
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)C(=S)SSC(=S)N(CC)CC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3117
CHEBI ID:	4659
HMDB ID:	HMDB0014960
KEGG ID:	C01692
Chemspider ID:	3005
MetaCyc ID:	DISULFIRAM
EPA CompTox DB:	DTXCID101322
Plant Metabolite Hub(Pmhub):	MS000000980

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