Mrv0541 09211104272D          

  8  7  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5379   -1.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.8245    0.0000 H   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
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D0085

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389465846086

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
97.969005542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H4Cl2

> <JCHEM_IUPAC>
1,2-dichloroethane

> <JCHEM_LOGP>
1.5005046313333332

> <JCHEM_MASS>
98.959

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dichloride

$$$$