Mrv1652305271900262D          

 21 22  0  0  0  0            999 V2000
   -1.2778    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453    2.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    3.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2080    3.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    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
  9  5  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
 11 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3901

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=S)(OCC)SCN1C(=O)OC2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

> <INCHI_KEY>
IOUNQDKNJZEDEP-UHFFFAOYSA-N

> <FORMULA>
C12H15ClNO4PS2

> <MOLECULAR_WEIGHT>
367.809

> <EXACT_MASS>
366.986863572

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01950130558313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl {[(6-chloro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.7454628896666655

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3170141725063043

> <JCHEM_POLAR_SURFACE_AREA>
48.0

> <JCHEM_REFRACTIVITY>
89.24240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosalone

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3901

> <NAME>
Phosalone

> <CAS>
2310-17-0

> <SYNONYMS>
3-[O,O-(Diethyldithiophosphoryl)methyl]-6-chlorobenzoxazolinone; Agria 1060 A; Azofene; Benzophosphate; Fosalon; Fosalone; Fozalon; Phasolon; Phosalon; Phosphorodithioic acid, S-((6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl) O,O-diethyl ester; Phozalon; Rubitox; S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl dithiophosphate; S-[(6-Chloro-2-oxo-1,3-benzoxazol-3(2H)-yl)methyl] O,O-diethyl phosphorodithioate; Zolone; Zolone PM; Zoolon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ester; Insecticide; Carbamate; Metabolite; Synthetic Compound

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