Mrv1572004191601142D          

 17 17  0  0  0  0            999 V2000
    2.2539   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    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
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004219

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(CC)OC1=C(Cl)C=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
ANIAQSUBRGXWLS-UHFFFAOYSA-N

> <FORMULA>
C10H12Cl3O2PS

> <MOLECULAR_WEIGHT>
333.59

> <EXACT_MASS>
331.9361209

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
29.902181271949566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-ethyl O-2,4,5-trichlorophenyl ethylphosphonothioate

> <ALOGPS_LOGP>
5.94

> <JCHEM_LOGP>
4.773522331333333

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
77.94650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trichloronate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Trichloronate

> <CAS>
327-98-0

> <SYNONYMS>
Trichloronat

$$$$