Mrv0541 09071422412D          

  7  6  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
    0.5230    1.1270    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
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   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
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4655

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/CCl3NO2/c2-1(3,4)5(6)7

> <INCHI_KEY>
LFHISGNCFUNFFM-UHFFFAOYSA-N

> <FORMULA>
CCl3NO2

> <MOLECULAR_WEIGHT>
164.375

> <EXACT_MASS>
162.89946137

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
10.572002076730907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trichloro(nitro)methane

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.4710852379999997

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
9.194700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropicrin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4655

> <NAME>
Chloropicrin

> <CAS>
76-06-2

> <SYNONYMS>
1,1,1-Trichloronitromethane; Chlorpikrin; Trichlornitromethan; Trichloronitromethane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Lachrymator; Synthetic Compound; Fungicide

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