5563
  -OEChem-10061700073D

 14 13  0     0  0  0  0  0  0999 V2000
   -3.0896    1.3354   -0.1135 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.8787    1.5379 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.1253   -1.3661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0417   -0.0635    0.0088 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -0.4664    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775    1.0471    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621    0.8072   -1.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -1.2183    0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.5672   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.0048    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    1.1185   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.2681    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    1.3988    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    1.0986   -1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06753

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YYQRGCZGSFRBAM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$