Mrv0541 08291403392D          

 15 14  0  0  0  0            999 V2000
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3184    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    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
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4484

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H11Cl4O3PS/c1-3-11-14(15,12-4-2)13-5(7)6(8,9)10/h5H,3-4H2,1-2H3

> <INCHI_KEY>
XFDJMIHUAHSGKG-UHFFFAOYSA-N

> <FORMULA>
C6H11Cl4O3PS

> <MOLECULAR_WEIGHT>
336.001

> <EXACT_MASS>
333.892062248

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
27.727756461597455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-1,2,2,2-tetrachloroethyl phosphorothioate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.121953951666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
70.1089

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl O-1,2,2,2-tetrachloroethyl phosphorothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4484

> <NAME>
Chlorethoxyfos

> <CAS>
54593-83-8

> <SYNONYMS>
Chlorethoxyphos; Chloroethoxyfos; O,O-Diethyl O-(1,2,2,2-tetrachloroethyl) thiophosphate

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Synthetic Compound

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