Mrv1572004191601232D          

  8  7  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    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   -0.0000    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
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  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  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004479

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3

> <INCHI_KEY>
QRNBACUXNLBSDC-UHFFFAOYSA-N

> <FORMULA>
C4H6Cl2O2

> <MOLECULAR_WEIGHT>
156.99

> <EXACT_MASS>
155.9744848

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.227991538566531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethyl acetate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.416572274333333

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04661325357296

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.323600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanol,1,2-dichloro-, acetate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanol, 1,2-dichloro-, acetate

> <CAS>
10140-87-1

$$$$