Mrv0541 09271210032D          
 
 12 11  0  0  0  0            999 V2000
   13.9596   -9.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269   -9.6772    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.3707  -10.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3707   -8.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2977   -9.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269  -10.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1269   -8.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596  -11.1077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1966  -10.3924    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9547  -10.9763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8899   -8.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4117  -10.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11473

> <DATABASE_NAME>
drugbank

> <SMILES>
COP(=O)(OC)C(O)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

> <INCHI_KEY>
NFACJZMKEDPNKN-UHFFFAOYSA-N

> <FORMULA>
C4H8Cl3O4P

> <MOLECULAR_WEIGHT>
257.437

> <EXACT_MASS>
255.922578377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007611226664334868

> <JCHEM_AVERAGE_POLARIZABILITY>
19.330678793601905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.1382621260000003

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.118214666564326

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934092904844763

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
47.5918

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11473

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Metrifonate

> <SYNONYMS>
(±)-Trichlorfon; 1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester; Chlorophos; Methyl chlorophos; Metrifonate; Métrifonate; Metrifonato; Metrifonatum; Trichlorfon

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