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
ClassyFire class:	Organonitrogen compounds
ClassyFire subclass:	Organic nitroso compounds
ClassyFire direct parent:	Organic N-nitroso compounds
Massbank 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
EPA CompTox DB:	DTXCID901028
Plant Metabolite Hub(Pmhub):	MS000007343

Calculated physicochemical properties (?):

Heavy Atoms:	7
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	3
van der Waals Molecular volume:	105.91 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.67 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	1.58
Molar Refractivity:	29.70
Fraction sp3 Carbons:	1.00
sp3 Carbons:	4

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.