Mrv0541 02241204172D          

 19 18  0  0  0  0            999 V2000
   -3.3229   -0.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -0.7825    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -0.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    0.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -1.2744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.2382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -0.7319    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0216   -0.4256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    0.0578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    1.0195    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0096

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

> <INCHI_KEY>
RIZMRRKBZQXFOY-UHFFFAOYSA-N

> <FORMULA>
C9H22O4P2S4

> <MOLECULAR_WEIGHT>
384.476

> <EXACT_MASS>
383.987614976

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
38.11136715651315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl [({[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}methyl)sulfanyl]phosphonothioate

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
3.929231981666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
97.25370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-diethyl ({[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}methyl)sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0096

> <NAME>
Ethion

> <CAS>
563-12-2

> <SYNONYMS>
Bis(s-(diethoxyphosphinothioyl)mercapto)methane; Diethion; Embathion; Ethanox; Ethiol; Ethodan; Ethopaz; Ethyl methylene phosphorodithioate; Fosfatox e; Fosfono 50; Hylemax; Hylemox; Itopaz; O,O,O',O'-tetraethyl S,S'-methanediyl bis(dithiophosphate); O,O,O',O'-tetraethyl S,S'-methylene bis(dithiophosphate); O,O,O',O'-tetraethyl S,S'-methylene bisphosphorodithioate; O,O,O',O'-tetraethyl S,S'-methylene di(phosphorodithioate); O,O,O',O'-tetraethyl S,S'-methylenebis(phosphorodithioate); O,O,O',O'-tetraethyl S,S'-methylenebisphosphordithioate; O,O,O',O'-tetraethyl-S,S'-methylene di(phosphorodithioate); O,O,O',O'-tetraethyl-S,S'-methylenebisphosphorodithioate; O,O,O,O-tetraethyl S,S'-methylenebis(dithiophosphate); Phosphotox e; Rhodiacide; Rhodocide; Rodocid; Rodocide; RP-thion; S,S'-methylene bis(o,o-diethyl phosphorodithioate); S,S'-methylene O,O,O',O'-tetraethyl di(phosphorodithioate); S,S'-methylene O,O,O',O'-tetraethyl phosphorodithioate; Soprathion; Tetraethyl S,S'-methylene bis(phosphorothiolothionate); Trecator-SC; Vegfru fosmite; Vegfru-fosmite

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ester; Industrial/Workplace Toxin; Synthetic Compound

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