Mrv1533004171515592D          

  8  7  0  0  0  0            999 V2000
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   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
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 Cl  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11386

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

> <INCHI_KEY>
OSASVXMJTNOKOY-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl3O

> <MOLECULAR_WEIGHT>
177.45

> <EXACT_MASS>
175.9562479

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.750052884642416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trichloro-2-methylpropan-2-ol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7537306483333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591130879878591

> <JCHEM_PKA_STRONGEST_BASIC>
-3.852439353141105

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.272800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobutanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11386

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Chlorobutanol

> <SYNONYMS>
Chloretone; Chlorobutanol

> <PRODUCTS>
Aurisan Dps; Balminil Nasal Ointment; Cerumol; Dry Socket Paste; Dso Dressing; Gouttes Pour Mal D'oreilles; Larynsol Loz; Neutralite Liq; Oralgar Dps; Outgro Liquid; Rhino-vaccin

> <SALTS>
Chlorobutanol hemihydrate

$$$$