Mrv0541 02241204172D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0112

> <DATABASE_NAME>
t3db

> <SMILES>
CCCN(CCC)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3

> <INCHI_KEY>
YLKFDHTUAUWZPQ-UHFFFAOYSA-N

> <FORMULA>
C6H14N2O

> <MOLECULAR_WEIGHT>
130.1882

> <EXACT_MASS>
130.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.021025404997165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosodipropylamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.7972745216666663

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.302973892385477

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
38.5957

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-nitrosodipropylamine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0112

> <NAME>
n-Nitrosodi-n-propylamine

> <CAS>
621-64-7

> <SYNONYMS>
2-Oxo-1,1-dipropylhydrazine; Di-N-propylnitrosamine; Di-N-propylnitrosoamine; Dipropylnitrosamine; N,N-di-N-propylnitrosamine; N,N-dipropylnitrosamine; N-nitroso di-N-propylamine; N-nitroso(di-N-propyl)amine; N-nitroso-N-dipropylamine; N-Nitroso-N-propyl-1-propanamine; N-nitroso-N-propylpropan-1-amine; N-Nitrosodi-N-propylamine; N-nitrosodi-N-propylamine; N-nitrosodipropylamine; Nitrosodipropylamine; Nitrous dipropylamide

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

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