Mrv0541 04251301042D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3892

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC(=N1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

> <INCHI_KEY>
DCUJJWWUNKIJPH-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl4N

> <MOLECULAR_WEIGHT>
230.907

> <EXACT_MASS>
228.901959929

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.77793419039424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-6-(trichloromethyl)pyridine

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.4635538366666667

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9756251142198019

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.87330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrapyrin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3892

> <NAME>
Nitrapyrin

> <CAS>
1929-82-4

> <SYNONYMS>
2-Chloro-6-(trichloromethyl)pyridine; a,a,a,6-Tetrachloro-2-picoline; N-serve

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

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