Mrv1652306031608022D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   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
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044316

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=CC=C1C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H4Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H

> <INCHI_KEY>
MFHPYLFZSCSNST-UHFFFAOYSA-N

> <FORMULA>
C7H4Cl4

> <MOLECULAR_WEIGHT>
229.91

> <EXACT_MASS>
227.9067109

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
19.078867661377732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-2-(trichloromethyl)benzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.075198760999999

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
51.340900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorobenzotrichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
a,a,a,2-tetrachlorotoluene

> <CAS>
2136-89-2

$$$$