Mrv1652307282022142D          

 11 10  0  0  0  0            999 V2000
    2.7770   -0.3020    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
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.5559    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
    1.9520   -0.3020    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
    1.1270    1.1270    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
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0240

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=O)(OC)OC=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3

> <INCHI_KEY>
OEBRKCOSUFCWJD-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl2O4P

> <MOLECULAR_WEIGHT>
220.976

> <EXACT_MASS>
219.945900638

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
16.816328319267207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroethenyl dimethyl phosphate

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.3727811316666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.144481421283782

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
52.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorvos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0240

> <NAME>
Dichlorvos

> <CAS>
62-73-7

> <SYNONYMS>
2,2-Dichloroethenol dimethyl phosphate; 2,2-Dichloroethenyl dimethyl phosphate; 2,2-Dichloroethenyl phosphoric acid dimethyl ester; 2,2-Dichlorovinyl alcohol dimethyl phosphate; 2,2-Dichlorovinyl dimethyl phosphate; 2,2-Dichlorovinyl dimethyl phosphoric acid ester; 2,2-Dichlorovinyl-O,O-dimethyl phosphate; 2,2-Dimethyldichlorovinyl phosphate; Algard; Apavap; Aquaguard; Astrobot; Atgard; Benfos; Bibesol; Brevinyl; Canogard; Cekusan; Chlorvinphos; Cyanophos; Cypona; DDVP; Dichloroethenyl dimethyl phosphate; Dichlorophos; Diclorvos; Dimethyl 2,2-dichloroethenyl phosphate; Dimethyl 2,2-dichlorovinyl phosphate; Dimethyl dichlorovinyl phosphate; Dimethyl O,O-dichlorovinyl-2,2-phosphate; Dimethyl-2,2-dichlorovinyl phosphate; Dimethyldichlorovinyl phosphate; Divipan; Duravos; Equigand; Equigard; Equigel; Equiguard; Ethenol, 2,2-dichloro-, dimethyl phosphate; Fecama; Herkal; Herkol; Insectigas D; Krecalvin; Lindan; Lindanmafu; Nerkol; Nogos; Novotox; Nuvan; O,O-Dimethyl 2,2-dichlorovinyl phosphate; O,O-Dimethyl dichlorovinyl phosphate; O-(2,2-Dichloroethenyl) O,O-dimethyl phosphate; O-(2,2-Dichlorvinyl)-O,O-dimethylphosphate; Panaplate; Phosphoric acid 2,2-dichloroethenyl dimethyl ester; Phosphoric acid 2,2-dichlorovinyl dimethyl ester; Phosvit; Tetravos; Topanol; Unifos; Unitox; Vapona; Verdican; Verdipor; Verdisol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organophosphate; Ester; Insecticide; Pollutant; Food Toxin; Metabolite; Household Toxin; Synthetic Compound

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