1534
  Mrv0541 02231215322D          

 14 13  0  0  1  0            999 V2000
    7.0944    0.8019    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.3251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01534

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3

> <INCHI_KEY>
QVFWZNCVPCJQOP-UHFFFAOYSA-N

> <FORMULA>
C8H15Cl3O3

> <MOLECULAR_WEIGHT>
265.562

> <EXACT_MASS>
264.008677467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002144672315016362

> <JCHEM_AVERAGE_POLARIZABILITY>
24.39515593206668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-(2,2,2-trichloro-1-hydroxyethoxy)pentan-2-ol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.8190659620000003

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.312787265902827

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.667707577463043

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6620947180975847

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
58.630399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01534

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Chlorhexadol

> <SYNONYMS>
Chloralodol; Chloralodolum; Cloralodol

> <INTERNATIONAL_BRANDS>
Lora; Mecoral; Medodorm; Merchloral

$$$$