Mrv1652302102020342D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0199

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3

> <INCHI_KEY>
UMFJAHHVKNCGLG-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O

> <MOLECULAR_WEIGHT>
74.0818

> <EXACT_MASS>
74.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.118126838694144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(nitroso)amine

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.03861382233333321

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.520320416642765

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
20.0505

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosodimethylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0199

> <NAME>
N-Nitrosodimethylamine

> <CAS>
62-75-9

> <SYNONYMS>
1,1-Dimethyl-2-oxohydrazine; Dimethyl-Nitrosamine; Dimethylnitrosamin; Dimethylnitrosamine; Dimethylnitrosoamine; DMNA; N Nitrosodimethylamine; N, N-Dimethylnitrosamine; N,N-Dimethylnitrosamine; N-Dimethyl-nitrosamine; N-Dimethylnitrosoamine; N-Methyl-N-nitroso-Methamine; N-Methyl-N-nitroso-Methanamine; N-Methyl-N-nitrosomethanamine; N-Methyl-N-nitrosomethanamine, 9CI; N-Nitroaodimethylamine; N-Nitroso-Dimethylamine; N-Nitroso-N,N-dimethylamine; NDMA; NDMA nitrosodimethylamine; Nitrosodimethylamine; Nitrous dimethylamide

> <TYPES>
Organic Compound; Industrial By-product/Pollutant; Pesticide; Amine; Nitrite; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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