Mrv1652304062013042D          

  6  5  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   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
    1.6500   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096127

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2

> <INCHI_KEY>
KPWDGTGXUYRARH-UHFFFAOYSA-N

> <FORMULA>
C2H3Cl3O

> <MOLECULAR_WEIGHT>
149.404

> <EXACT_MASS>
147.924947839

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
11.247663526388287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trichloroethan-1-ol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.0565789553333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.510455645452982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.887726700678866

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
28.215799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloroethanol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096127

> <GENERIC_NAME>
2,2,2-Trichloroethanol

$$$$