N-Nitroso-N-ethylurea (CHEM004302)

Record Information
Version1.0
Creation Date2016-05-19 01:40:31 UTC
Update Date2026-08-22 13:39:13 UTC
Accession NumberCHEM004302
Identification
Common NameN-Nitroso-N-ethylurea
ClassSmall Molecule
Description
A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by ethyl and nitroso groups.
Contaminant Sources
  • Clean Air Act Chemicals
  • HPV EPA Chemicals
  • IARC Carcinogens Group 2A
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Human Neurotoxin
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(Aminocarbonyl)-1-ethyl-2-oxohydrazineChEBI
1-Ethyl-1-nitrosoureaChEBI
Aethylnitroso-harnstoffChEBI
ENUChEBI
Ethyl nitrosoureaChEBI
N-Ethyl-N-nitroso carbamideChEBI
N-Ethyl-N-nitroso-ureaChEBI
N-EthylnitrosoureaChEBI
NEUChEBI
NitrosoethylureaMeSH
EthylnitrosoureaMeSH
N Ethyl N nitrosoureaMeSH
N-Ethyl-N-nitrosoureaMeSH
Chemical FormulaC3H7N3O2
Average Molecular Mass117.108 g/mol
Monoisotopic Mass117.054 g/mol
CAS Registry Number759-73-9
IUPAC NameN-(C-hydroxycarbonimidoyl)-N-nitrosoethan-1-amine
Traditional NameENU
SMILESCCN(N=O)C(O)=N
InChI IdentifierInChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)
InChI KeyFUSGACRLAFQQRL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrosoureas. Nitrosoureas are compounds containing a nitro group and an urea group N-N linked together, with the general structure R1N(R2)C(=O)N(R3)N=O.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentNitrosoureas
Alternative Parents
Substituents
  • Nitrosourea
  • Nitrosamide
  • Semicarbazide
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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 Solubility1.99 g/LALOGPS
logP-0.17ALOGPS
logP0.65ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)1.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area76.75 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.08 m³·mol⁻¹ChemAxon
Polarizability10.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDHMDB0243873
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkENU
Chemspider ID12427
ChEBI ID23995
PubChem Compound IDNot Available
Kegg Compound IDC19178
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11732210
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=11853764
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11880538
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16423555
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=21861612
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=22012195
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22238669
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23551873
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24175309
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=8603364