bis[(1,1-2H2)ethyl](nitroso)amine

• ChemBase ID: 175443
• Molecular Formular: C4H10N2O
• Molecular Mass: 102.135
• Monoisotopic Mass: 102.07931295
• SMILES: C(N(CC)N=O)C
• Canonical SMILES: CCN(N=O)CC
• InChI: InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
• InChIKey: WBNQDOYYEUMPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(1,1-^2H₂)ethyl](nitroso)amine
• IUPAC Traditional name: bis(1,1-^2H₂)ethyl(nitroso)amine
• Synonyms: N-Ethyl-N-nitrosoethanamine-d4; DEN-d4; DENA-d4; Diethylnitrosamide-d4; Diethylnitrosamine-d4; Diethylnitrosoamine-d4; N,N-Diethylnitrosoamine-d4; N-Nitroso-N,N-diethylamine-d4; NDEA-d4; NSC 132-d4; Nitrosodiethylamin-d4; N-Nitrosodiethylamine-d4

Database IDs

• PubChem SID: 164231353
• PubChem CID: 71751124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7517206
• LogD (pH = 7.4): 0.7522233
• Log P: 0.75222975
• Molar Refractivity: 29.5477 cm^3
• Polarizability: 10.586163 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N525467

Labelled N-Nitrosodiethylamine (DEN) (N525465). It is a widely occurring nitrosamine that is one of the most important environmental carcinogens primarily inducing tumors of liver.

REFERENCES

• Farber, E., et al.: Cancer Res., 44, 4217 (1984)
• El-Demerdash, E., et al.: Anticancer Res., 22, 977 (1984)
• Kweon, S., et al.: Life Sci., 73, 2515 (1984)