Mrv0541 02241204152D          

 14 13  0  0  0  0            999 V2000
    0.9941   -0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.2076    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -1.0191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    1.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.3561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433    0.7525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6548    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0038

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCCSCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

> <INCHI_KEY>
DOFZAZXDOSGAJZ-UHFFFAOYSA-N

> <FORMULA>
C8H19O2PS3

> <MOLECULAR_WEIGHT>
274.404

> <EXACT_MASS>
274.028478434

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.472036803769093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[2-(ethylsulfanyl)ethyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.0289055800000004

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
74.1199

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl [2-(ethylsulfanyl)ethyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0038

> <NAME>
Disulfoton

> <CAS>
298-04-4

> <SYNONYMS>
Di-syston; Disipton; Disulfoton mixture; Disyston FE-10; Disystox; Dithiodemeton; Dithiosystox; Dution; Ekatin TD; Ekatine; Ethyl thiometon; Ethylthiodemeton; Ethylthiometon; Ethylthiometon b; Glebofos; Insyst-d; O,O-Diaethyl-S-(2-aethylthio-aethyl)-dithiophosphat; O,O-diethyl 2-(ethylthio)ethyl dithiophosphate; O,O-Diethyl 2-ethylthioethyl phosphorodithioate; O,O-Diethyl S-(2-(ethylthio)ethyl) dithiophosphate; O,O-Diethyl S-(2-(ethylthio)ethyl)phosphorodithioate; O,O-Diethyl S-(2-eththioethyl) phosphorodithioate; O,O-Diethyl S-(2-eththioethyl) thiothionophosphate; O,O-Diethyl S-(2-ethylmercaptoethyl) dithiophosphate; O,O-Diethyl S-2-(ethylthio)ethyl phosphorodithioate; O,O-Diethyl S-[2-(ethylsulfanyl)ethyl] dithiophosphate; O,O-Diethyl S-[2-(Ethylthio)ethyl] dithiophosphate; O,O-Diethyl S-[2-(ethylthio)ethyl] phosphorodithioate; O,o-diethyl-s-ethylmercapto-ethyl dithiophosphate; O,O-Ethyl S-2(ethylthio)ethyl phosphorodithioate; S-[2-(ethylsulfanyl)ethyl] O,O-dimethyl dithiophosphate; Solvigran; Solvirex; Thiodemeton; Thiodemetron

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ether; Ester; Household Toxin; Synthetic Compound

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