Mrv1572001251619332D          

 11 11  0  0  0  0            999 V2000
    1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11368

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2

> <INCHI_KEY>
GEGSSUSEWOHAFE-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO2

> <MOLECULAR_WEIGHT>
172.61

> <EXACT_MASS>
172.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.219744751537732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-chlorophenoxy)ethan-1-ol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7295172146666666

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173086732204

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094918633338

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
43.6183

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophetanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Chlorophetanol

> <SYNONYMS>
2-(4-Chlorophenoxy)ethanol; 2-(4-chlorphenoxy)-ethanol; 2-(p-Chlorophenoxy)ethanol; p-Chlorophenyl glycol ether; p-Chlorophenyl monoglycol ether

$$$$