Mrv1652312081619472D          

 11  9  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  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  CHG  2  10  -1  11   1
M  END
> <DATABASE_ID>
DBSALT001424

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OP([O-])(=O)OCC(Cl)(Cl)Cl

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

> <INCHI_KEY>
WFKJEZKHPGDCRK-UHFFFAOYSA-M

> <FORMULA>
C2H3Cl3NaO4P

> <MOLECULAR_WEIGHT>
251.36

> <EXACT_MASS>
249.873223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.487484305026394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2,2,2-trichloroethyl hydrogen phosphate

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.933012924

> <ALOGPS_LOGS>
-1.19

> <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>
69.59

> <JCHEM_REFRACTIVITY>
37.967

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2,2,2-trichloroethyl hydrogen phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001424

> <NAME>
Triclofos sodium

> <DRUG_DRUGBANK_ID>
DB06753

> <DRUG_NAME>
Triclofos

> <CAS_NUMBER>
7246-20-0

> <UNII>
9F90KA5Q8U

$$$$