Mrv1572004191601222D          

 10  8  0  0  0  0            999 V2000
    0.4125   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9482    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -1.0003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.1432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  7  9  1  4  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004464

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(Cl)CCl.ClCC=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H6Cl2.C3H4Cl2/c1-3(5)2-4;4-2-1-3-5/h3H,2H2,1H3;1-2H,3H2

> <INCHI_KEY>
FLWMCWWTXIAPAH-UHFFFAOYSA-N

> <FORMULA>
C6H10Cl4

> <MOLECULAR_WEIGHT>
223.95

> <EXACT_MASS>
221.9536611

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
10.296966104225291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloropropane; 1,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
1.9170796559999999

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.0744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloropropane; dichloropropene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dichloropropane - Dichloropropene (mixture)

> <CAS>
8003-19-8

$$$$