Mrv1652307282022262D          

 16 16  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.3645    0.0000 C   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
    0.7145   -0.4125    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    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
T3D0264

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

> <INCHI_KEY>
RLBIQVVOMOPOHC-UHFFFAOYSA-N

> <FORMULA>
C8H10NO5PS

> <MOLECULAR_WEIGHT>
263.207

> <EXACT_MASS>
263.001729637

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.78529006623825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.6015905676666673

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.689968587871755

> <JCHEM_POLAR_SURFACE_AREA>
70.83000000000001

> <JCHEM_REFRACTIVITY>
62.18780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-gro

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0264

> <NAME>
Methyl parathion

> <CAS>
298-00-0

> <SYNONYMS>
A-gro; Azofos; Azophos; Bladan m; Bladan-m; Cekumethion; DALF; Dalif; Demethylfenitrothion; Devithion; Dimethyl 4-nitrophenyl phosphorothionate; Dimethyl o-p-nitrophenyl thioph osphate; Dimethyl o-p-nitrophenyl thiophosphate; Dimethyl p-nitrophenyl monothiophosphate; Dimethyl p-nitrophenyl phosphorothionate; Dimethyl p-nitrophenyl thionophosphate; Dimethyl p-nitrophenyl thiophosphate; Dimethyl parathion; Dimethyl-p-nitrophenyl thionphosphate; Drexel methyl parathion 4E; Folid ol-m; Folidol 600; Folidol m; Folidol M 50; Folidol M-40; folidol-80; Folidol-m; Fosferno M 50; Fulkil; Kilex parathion; Liquid; M-parathion; Me-parathion; Mepaton; Meptox; Metacid 50; Metacide; Metafos; Metafos (pesticide); Metaphor; Metaphos; Methyl 1605; Methyl fosferno; Methyl niran; Methyl-bladan; Methyl-E 605; Methylparathion; Methylparathione; Methylthiophos; Metron; Nitrox; Nitrox 80; O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate; O,O-Dimethyl O-(4-nitrophenyl) thiophosphate; O,O-dimethyl o-(p-nitrophenyl) phosphorothioate; O,O-dimethyl o-(p-nitrophenyl) thionophosphate; O,O-dimethyl O-(p-nitrophenyl) thiophosphate; O,O-Dimethyl O-4-nitrophenyl phosphorothioate; O,O-dimethyl O-p-nitrophenyl phosphorothioate; O,o-dimethyl o-p-nitrophenyl thiophosphate; O,O-Dimethyl-O-(4-nitrophenyl) phosphorothioate; Oleovofotox; OOo-dim ethyl o-p-nitrophenyl thiophosphate; P-nitrophenyldimethylthionophosphate; Parapest M-50; Parataf; Parathion methyl; Parathion-methyl; Parathion-methyl solution; Paratox; Paratuf; Parton-m; Partron m; Pencap m; Penncap m; Penncap MLS; Penncap-m; Phosphorothioic acid O,O-dimethyl O-(4-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl O-(4-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl O-(P-nitrophenyl) ester; Phosphorothioic acid, O,O-dimethyl-O-P-nitrophenyl ester; Quinophos; Sinafid M-48; Tekwaisa; Thiophenit; Thylpar M-50; Vofatox; Wofatox; Wofatox 50 EC; Wofatox 80; Wofotox; Yphos

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organophosphate; Ester; Synthetic Compound

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