Mrv0541 09131211462D          

 17 17  0  0  0  0            999 V2000
   -0.7145    1.2375    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    0.0000    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
    0.0000    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   -0.4125    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3839

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=CC=C(C(C)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

> <INCHI_KEY>
ZNOLGFHPUIJIMJ-UHFFFAOYSA-N

> <FORMULA>
C9H12NO5PS

> <MOLECULAR_WEIGHT>
277.234

> <EXACT_MASS>
277.017379701

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.742840833728636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.1150119569999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
73.51

> <JCHEM_REFRACTIVITY>
68.23320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl O-3-methyl-4-nitrophenyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3839

> <NAME>
Fenitrothion

> <CAS>
122-14-5

> <SYNONYMS>
Accothion; Aceothion; Agriya 1050; Agrothion; Akotion; American cyanamid cl-47,300; Arbogal; Bayer S 5660; Bis-Fenitrothion; Cekutrothion; Cyfen; Cytel; Cyten; Dicofen; Dimethyl 3-methyl-4-nitrophenyl phosphorothionate; Dimethyl 4-nitro-m-tolyl phosphorothionate; Falithion; Fenitox; Fenitrotion; Folithion; Folithion ec 50; Kotion; Macbar; MEP; MEP (Pesticide); MEP (Phosphorus insecticide); Metathio E-50; Metathion; Metathion E-50; Metathione; Metathionine; Metathionine E-50; Metation; Metation E-50; Methylnitrophos; Mglawik F; Nitrophos; Novathion; Nuvanol; O,O-DiMe O-(3-methyl-4-nitrophenyl) thiophosphate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl) phosphorothioate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl) thiophosphate; O,O-Dimethyl O-(3-methyl-4-nitrophenyl)phosphorothioate; O,O-Dimethyl O-(4-nitro-3-methylphenyl)thiophosphate; O,O-Dimethyl O-4-nitro-m-tolyl phosphorothioate; O,O-Dimethyl O-4-nitro-m-tolyl thiophosphate; O,O-Dimethyl-O-(3-methyl-4-nitro-phenyl)-monothiophosphate; O,O-Dimethyl-O-(3-methyl-4-nitrofenyl)-monothiofosfaat; O,O-Dimethyl-O-(4-nitro-5-methylphenyl)-thionophosphate; O,O-Dimetil-O-(3-metil-4-nitro-fenil)-monotiofosfato; O,O-Dimetil-O-(3-metil-4-nitrofenil) fosforotioato; Oleometathion; Oleosumifene; Ovadofos; Owadofos; Owadophos; Pennwalt C-4852; Phenitrothion; Sumifene; Sumigran; Sumithian; Sumithion; Sumitomo S-1102A; Tionfos 50 LE; Verthion

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

$$$$