Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44869
Common Name:	N-Nitrosodimethylamine
Systematic Name:	dimethyl(nitroso)amine
Synonyms:	[PubChem Synonyms]
Exact Mass:	74.0480 (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:	C2H6N2O
InChIKey:	UMFJAHHVKNCGLG-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:	CN(C)N=O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6124
CHEBI ID:	35807
HMDB ID:	HMDB0031419
KEGG ID:	C14704
Chemspider ID:	5894
EPA CompTox DB:	DTXCID301029
Plant Metabolite Hub(Pmhub):	MS000007342

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