Mrv1652306131722022D          

 10  9  0  0  0  0            999 V2000
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06753

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OCC(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)

> <INCHI_KEY>
YYQRGCZGSFRBAM-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl3O4P

> <MOLECULAR_WEIGHT>
229.37

> <EXACT_MASS>
227.8912787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.743686112014752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,2,2-trichloroethoxy)phosphonic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.933012924

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.195485651641024

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1681844177870495

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
39.088699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triclofos

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06753

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Triclofos

> <SYNONYMS>
Triclofos

> <SALTS>
Triclofos sodium

$$$$