Mrv1572004191603252D          

  9  8  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012008

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)(Cl)CC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Cl6/c4-2(5,6)1-3(7,8)9/h1H2

> <INCHI_KEY>
BBEAZDGZMVABIC-UHFFFAOYSA-N

> <FORMULA>
C3H2Cl6

> <MOLECULAR_WEIGHT>
250.75

> <EXACT_MASS>
247.8287663

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
18.180249231203902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexachloropropane

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.4205448983333335

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.3298

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1,3,3,3-hexachloropropane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Propane, 1,1,1,3,3,3-hexachloro-

> <CAS>
3607-78-1

$$$$