Mrv1652307282022162D          

 18 18  0  0  0  0            999 V2000
   -1.6500   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   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    0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  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    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   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
    0.0000   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0127

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)OC1=C(Cl)C=C(Cl)C(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

> <INCHI_KEY>
SBPBAQFWLVIOKP-UHFFFAOYSA-N

> <FORMULA>
C9H11Cl3NO3PS

> <MOLECULAR_WEIGHT>
350.586

> <EXACT_MASS>
348.926283546

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40435303053504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.784318596666666

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240655217786368

> <JCHEM_POLAR_SURFACE_AREA>
40.58

> <JCHEM_REFRACTIVITY>
78.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terial

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0127

> <NAME>
Chlorpyrifos

> <CAS>
2921-88-2

> <SYNONYMS>
Bonidel; Brodan; Chloropyrifos; Chloropyriphos; Chlorpyrifos-ethyl; Chlorpyriphos; Chlorpyriphos-ethyl; Chlorpyrofos; Chlorpyrophos; Coroban; Danusban; Detmol U.A.; Dowco 179; Durmet; Dursban; Dursban 10CR; Dursban 2E; Dursban 4E; Dursban F; Dursban R; Ethyl chlorpyriphos; Geodinfos; Killmaster; Lentrek; Lorsban; m-Chlorpyrifos; O,O-Diaethyl-O-3,5,6-trichlor-2-pyridylmonothiophosphat; O,O-Diethyl O-(3,5,6-trichloro-2-pyridinyl)phosphorothioate; O,O-Diethyl O-(3,5,6-Trichloro-2-pyridyl) phosphorothioate; O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate; O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) thiophosphate; O,O-Diethyl-O-(3,5,6-trichloro-2-pyridyl)phosphorothioate; Pageant; Phosphorothioic acid, O,O-diethyl O-(3,5,6-trichloro-2-pyridinyl) ester; Piridane; Pyrinex; Silrifos; Spannit; Stipend; SuSCon; Suscon blue; Suscon green; Tafaban; Terial; Trichlorpyrphos; Zidil

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Organophosphate; Insecticide; Metabolite; Household Toxin; Synthetic Compound

$$$$