ContaminantDB: N-Nitrosodiethylamine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:30:42 UTC

Update Date

2026-08-22 15:23:35 UTC

Accession Number

CHEM003959

Identification

Common Name

N-Nitrosodiethylamine

Class

Small Molecule

Description

N-Nitrosodiethylamine (C4H10N2O) is a chemical compound with an average molecular weight of 102.14 g/mol. N-Nitrosodiethylamine belongs to the organic nitroso compounds, a subclass of organonitrogen compounds within the organic compounds. This compound is used in the production of polyurethane plastics. It has been found in or released from 16 recorded sources across several categories. Within household cleaning and consumer products, it is associated with cigar cigarettes, other smoking requisites, pipe accessories, tobacco pipes, and non-electric simulated smoking devices. In the category of electrical and electronic equipment, it is found in antennas, electrodes, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Regarding food, food processing, and cookware, the compound is linked to the processing of meats, food preservation, and the preparation of vinegar, wine, or sparkling wine. Additionally, it is present in drinking water and water supply, as well as in building and construction materials such as tents or canopies. The recorded route of exposure for this compound is oral.

Contaminant Sources

Clean Air Act Chemicals
Disinfection Byproducts
HPV EPA Chemicals
IARC Carcinogens Group 2A
STOFF IDENT Compounds
Tobacco Smoke Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Diethyl-2-oxohydrazine	ChEBI
DANA	ChEBI
DEN	ChEBI
Diethylnitrosamine	ChEBI
Diethylnitrosoamine	ChEBI
N,N-Diethylnitrosamine	ChEBI
N,N-Diethylnitrosoamine	ChEBI
NDEA	ChEBI
N Nitrosodiethylamine	MeSH
Nitrosodiethylamine	MeSH
N-Nitrosodiethylamine	MeSH

Chemical Formula

C₄H₁₀N₂O

Average Molecular Mass

102.137 g/mol

Monoisotopic Mass

102.079 g/mol

CAS Registry Number

55-18-5

IUPAC Name

N,N-diethylnitrous amide

Traditional Name

DANA

SMILES

CCN(CC)N=O

InChI Identifier

InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3

InChI Key

WBNQDOYYEUMPFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic n-nitroso compounds. These are organic compounds containing a n-nitroso group -NN=O.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Organic nitroso compounds

Direct Parent

Organic N-nitroso compounds

Alternative Parents

Substituents

Organic n-nitroso compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitrosamine (CHEBI:34873 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	42.3 g/L	ALOGPS
logP	0.6	ALOGPS
logP	0.75	ChemAxon
logS	-0.38	ALOGPS
pKa (Strongest Basic)	3.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	29.55 m³·mol⁻¹	ChemAxon
Polarizability	10.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-4900000000-303ac0c35542f570cd6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fi0-9200000000-918672138bbb6eaeac61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a78d359847cb8067a3fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-5900000000-ff2acf1320e00839e827	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f89-9400000000-4ae9c0e41eb7c0c99dec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-9000000000-da9787bf58cb0021dd5c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

N-Nitrosodiethylamine

Chemspider ID

Not Available

ChEBI ID

34873

PubChem Compound ID

5921

Kegg Compound ID

C14422

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24696076

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24755254

N-Nitrosodiethylamine (CHEM003959)

Structure for CHEM003959: N-Nitrosodiethylamine