Mrv0541 04251300592D          

 16 16  0  0  0  0            999 V2000
    0.4125    3.1895    0.0000 S   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 O   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
   -0.4125    1.7605    0.0000 O   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
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    0.0000 N   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 Cl  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
    0.7145   -1.2375    0.0000 Cl  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
    0.0000    0.8250    0.0000 C   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3808

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

> <INCHI_KEY>
HRBKVYFZANMGRE-UHFFFAOYSA-N

> <FORMULA>
C7H7Cl3NO3PS

> <MOLECULAR_WEIGHT>
322.533

> <EXACT_MASS>
320.894983418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.20895631061356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.070702687333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239705122443663

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
69.49959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl O-3,5,6-trichloropyridin-2-yl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3808

> <NAME>
Chlorpyrifos-methyl

> <CAS>
5598-13-0

> <SYNONYMS>
Chloropyriphos-methyl; Chlorpyrifos O,O-dimethyl analog; Methyl chlorpyrifos; Methyl chlorpyriphos; O,O-Dimethyl O-(3,5,6-trichloro-2-pyridyl) phosphorothioate; O,O-Dimethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate; O,O-Dimethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothioate; Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) ester; Phosphorothioic acid, O,O-dimethyl O-(3,5,6-trichloro-2-pyridyl) ester; Trichlormethylfos

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Food Toxin; Synthetic Compound

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