Mrv1909 12072013332D          

 17 14  0  0  0  0            999 V2000
   -2.1362   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    0.3168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    1.7458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    0.3168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    1.7458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.4438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -1.7458    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003105

> <DATABASE_NAME>
drugbank

> <SMILES>
O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2

> <INCHI_KEY>
WRWLCXJYIMRJIN-UHFFFAOYSA-N

> <FORMULA>
C8H16Cl6O3

> <MOLECULAR_WEIGHT>
372.91

> <EXACT_MASS>
369.9230606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001404428546004274

> <JCHEM_AVERAGE_POLARIZABILITY>
14.750052884642423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7537306483333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59113087987859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8524393531411047

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.272800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobutanol hemihydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003105

> <NAME>
Chlorobutanol hemihydrate

> <DRUG_DRUGBANK_ID>
DB11386

> <DRUG_NAME>
Chlorobutanol

> <CAS_NUMBER>
6001-64-5

> <UNII>
3X4P6271OX

$$$$