Tmic
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Record Information
Version1.0
Creation Date2016-05-19 01:30:42 UTC
Update Date2016-10-28 10:01:25 UTC
Accession NumberCHEM003959
Identification
Common NameN-Nitrosodiethylamine
ClassSmall Molecule
DescriptionA nitrosamine that is N-ethylethanamine substituted by a nitroso group at the N-atom.
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 TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
1,1-Diethyl-2-oxohydrazineChEBI
DANAChEBI
DENChEBI
DiethylnitrosamineChEBI
DiethylnitrosoamineChEBI
N,N-DiethylnitrosamineChEBI
N,N-DiethylnitrosoamineChEBI
NDEAChEBI
N NitrosodiethylamineMeSH
NitrosodiethylamineMeSH
N-NitrosodiethylamineMeSH
Chemical FormulaC4H10N2O
Average Molecular Mass102.137 g/mol
Monoisotopic Mass102.079 g/mol
CAS Registry Number55-18-5
IUPAC Namediethyl(nitroso)amine
Traditional NameDANA
SMILESCCN(CC)N=O
InChI IdentifierInChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
InChI KeyWBNQDOYYEUMPFS-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentOrganic N-nitroso compounds
Alternative Parents
Substituents
  • Organic n-nitroso compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility42.3 g/LALOGPS
logP0.6ALOGPS
logP0.75ChemAxon
logS-0.38ALOGPS
pKa (Strongest Basic)3.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity29.55 m³·mol⁻¹ChemAxon
Polarizability10.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-303ac0c35542f570cd6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fi0-9200000000-918672138bbb6eaeac61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-a78d359847cb8067a3feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-5900000000-ff2acf1320e00839e827View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-9400000000-4ae9c0e41eb7c0c99decView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0096-9000000000-da9787bf58cb0021dd5cView in MoNA
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID34873
PubChem Compound ID5921
Kegg Compound IDC14422
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24696076
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24755254