Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87145
Common Name:	Selenocystamine
Systematic Name:	2-(2-Aminoethyldiselanyl)ethanamine
RefMet Name:	Selenocystamine
Synonyms:	2,2'-Diselenobisethanamine [PubChem Synonyms]
Exact Mass:	247.9331 (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:	C4H12N2Se2
InChIKey:	QNGIKJLVQNCRRC-UHFFFAOYSA-N
ClassyFire superclass:	Organometallic compounds [C0000462]
ClassyFire class:	Organometalloid compounds [C0001370]
ClassyFire subclass:	Organoselenium compounds [C0002468]
ClassyFire direct parent:	Diselenides [C0002472]
MoNA MS spectra:	View MS spectra
SMILES:	C(C[Se][Se]CCN)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	115119
Chemspider ID:	103013
EPA CompTox DB:	DTXCID20103961

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