Mrv1572001261616532D          

 17 16  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.5230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -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  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11379

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3

> <INCHI_KEY>
BKAQXYNWONVOAX-UHFFFAOYSA-N

> <FORMULA>
C8H14Cl3O5P

> <MOLECULAR_WEIGHT>
327.52

> <EXACT_MASS>
325.9644436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.166567051938674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,2-trichloro-1-(dimethoxyphosphoryl)ethyl butanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.619983562333334

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.056193845083339

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
65.97120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11379

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Butonate

> <SYNONYMS>
Butonate; Butonato; Butonatum

$$$$