Mrv1909 11281920152D          

 10 10  0  0  0  0            999 V2000
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.6186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  8  1  0  0  0  0
  1  3  2  0  0  0  0
  4  3  1  0  0  0  0
  7  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  2  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13269

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2

> <INCHI_KEY>
DBHODFSFBXJZNY-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2O

> <MOLECULAR_WEIGHT>
177.02

> <EXACT_MASS>
175.9795702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
16.25546400190007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,4-dichlorophenyl)methanol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.413985401333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.683605320340227

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371910328831845

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.4835

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorobenzyl alcohol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13269

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dichlorobenzyl alcohol

> <SYNONYMS>
2,4-dichlorobenzenemethanol; 2,4-dichlorobenzyl alcohol; Alcohol diclorobencílico

> <PRODUCTS>
Antibacterial Throat Lozenges; Benylin Antiseptic Throat Lozenges; Cepacol Children's Fruity Strawberry; Cepacol Children's Sweet Honey Lemon; Cepacol Sensations; Cepacol Sensations Cool Mint; Cepacol Sensations Cooling; Cepacol Sensations Ginger Flavour; Cepacol Sensations Sore Throat & Blocked Nose; Cepacol Sensations Sore Throat & Cough; Cepacol Sensations Warming; Sore Throat Lozenges; Strepsils; Strepsils - Loz; Strepsils Cherry; Strepsils Cool; Strepsils Sore Throat Blocked Nose; Strepsils Strawberry Sugarfree; Strepsils Warm

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