Mrv1652307282022152D          

 19 18  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.9355    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
    4.2868    0.0000    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
    2.1434    0.4125    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
    2.8579    0.0000    0.0000 C   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
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3870

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

> <INCHI_KEY>
JXSJBGJIGXNWCI-UHFFFAOYSA-N

> <FORMULA>
C10H19O6PS2

> <MOLECULAR_WEIGHT>
330.358

> <EXACT_MASS>
330.036066232

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.65672482536084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
1.8572832056666668

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.821451036028483

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
78.1823

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-diethyl 2-{[dimethoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}butanedioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3870

> <NAME>
Malathion

> <CAS>
121-75-5

> <SYNONYMS>
Carbofos; Carbophos; Compound 4049; Derbac-M; Diethyl (dimethoxyphosphinothioylthio)succinate; Experimental insecticide 4049; Insecticide no. 4049; Karbofos; Malathione; Maldison; Mercaptosuccinic acid diethyl ester; Mercaptothion; Mercaptotion; MLT; Noury; O,O-Dimethyl S-(1,2-bis(ethoxycarbonyl)ethyl); O,O-Dimethyl S-(1,2-dicarbethoxyethyl) dithiophosphate; O,O-Dimethyl S-(1,2-dicarbethoxyethyl)phosphorodithioate; O,O-Dimethyl S-1,2-di(ethoxycarbamyl)ethyl; O,O-Dimethyldithiophosphate diethylmercaptosuccinate; Oleophosphothion; Ovide; Prioderm; [(Dimethoxyphosphinothioyl)thio]butanedioic acid diethyl ester

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Drug; Cholinesterase Inhibitor; Metabolite; Household Toxin; Synthetic Compound

$$$$