Mrv0541 09071422412D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4654

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)(Cl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/CCl3NO/c2-1(3,4)5-6

> <INCHI_KEY>
WXWITNRAXGTELB-UHFFFAOYSA-N

> <FORMULA>
CCl3NO

> <MOLECULAR_WEIGHT>
148.376

> <EXACT_MASS>
146.904546748

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.826150212237106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(nitroso)methane

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.410656444

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
6.4467

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methane, trichloronitroso-

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4654

> <NAME>
Trichloronitroso-methane

> <CAS>
3711-49-7

> <TYPES>
Organic Compound; Organochloride; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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