Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55042
Common Name:	N-nitrosodiethylamine
Systematic Name:	N-ethyl-N-nitrosoethanamine
RefMet Name:	N-Nitrosodiethylamine
Synonyms:	1,1-diethyl-2-oxohydrazine; DANA; DEN; Diethylnitrosamine; N,N-diethylnitrosamine; N,N-diethylnitrosoamine; N-Nitrosodiethylamine; NDEA; diethylnitrosoamine [PubChem Synonyms]
Exact Mass:	102.0793 (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:	C4H10N2O
InChIKey:	WBNQDOYYEUMPFS-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Organic nitroso compounds [C0004776]
ClassyFire direct parent:	Organic N-nitroso compounds [C0004777]
MoNA MS spectra:	View MS spectra
SMILES:	CCN(CC)N=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5921
CHEBI ID:	34873
KEGG ID:	C14422
Plant Metabolite Hub(Pmhub):	MS000007343

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