Mrv0541 08291403442D          

 18 18  0  0  0  0            999 V2000
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    1.7605    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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   -0.4125    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
    0.7145   -1.2375    0.0000 Br  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
    0.4125    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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  2  0  0  0  0
  7  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4528

> <DATABASE_NAME>
t3db

> <SMILES>
CCCSP(=O)(OCC)OC1=C(Cl)C=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

> <INCHI_KEY>
QYMMJNLHFKGANY-UHFFFAOYSA-N

> <FORMULA>
C11H15BrClO3PS

> <MOLECULAR_WEIGHT>
373.631

> <EXACT_MASS>
371.935141902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
32.366319644123834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-chlorophenyl ethyl (propylsulfanyl)phosphonate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.875616482666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.30218587487113

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
80.82410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
profenofos

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4528

> <NAME>
Profenofos

> <CAS>
41198-08-7

> <SYNONYMS>
(RS)-(O-4-bromo-2-chlorophenyl O-ethyl S-propyl phosphorothioate); Curacron, O-(4-Bromo-2-chlorophenyl) O-ethyl S-propyl thiophosphate; O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl phosphorothioate; Phosphorothioic acid, O-(4-bromo-2-chlorophenyl) O-ethyl S-propyl ester

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organobromide; Insecticide; Bromide Compound; Synthetic Compound

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