Mrv1652305271900252D          

 18 18  0  0  0  0            999 V2000
   -0.2061   -1.1612    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -0.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -1.9857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.7452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6353   -1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3499   -0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -3.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.5560    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.9718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 15  2  0  0  0  0
M  CHG  2  16   1  18  -1
M  END
> <DATABASE_ID>
T3D0145

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
LCCNCVORNKJIRZ-UHFFFAOYSA-N

> <FORMULA>
C10H14NO5PS

> <MOLECULAR_WEIGHT>
291.261

> <EXACT_MASS>
291.033029765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.772642775709812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.3152064769999994

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.689979041207774

> <JCHEM_POLAR_SURFACE_AREA>
70.83

> <JCHEM_REFRACTIVITY>
71.685

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bladen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0145

> <NAME>
Parathion

> <CAS>
56-38-2

> <SYNONYMS>
Alkron; Alleron; Aphamite; Aqua 9-Parathion; Aralo; Bladan; Bladen; Corothion; Corthione; Danthion; Deoxynucleoside 5'-triphosphate; Diethyl 4-nitrophenyl phosphorothionate; Diethyl O-p-nitrophenyl phosphorothioate; Diethyl O-p-nitrophenyl phosphorothioic acid; Diethyl p-nitrophenyl thionophosphate; Diethyl p-nitrophenyl thiophosphate; Diethyl para-nitrophenol thiophosphate; Diethyl-p-nitrophenyl monothiophosphate; Diethylparathion; Drexel parathion 8E; Durathion; Ecatox; Ethlon; Ethyl parathion; Ethyl parathion (O,O-diethyl-O-p-nitrophenylthiophosphate); Etilon; Foliclal; Folidol; Folidol e e 605; Folidol e605; Folidol oil; Fosfermo; Fosferno; Fosferno 50; Fosfex; Fosfive; Fosova; Fostern; Fostox; Gearphos; Genithion; Kolphos; Kypthion; Lethalaire g-54; Lirothion; Murfos; Niran; Nitrostygmine; Niuif-100; Nourithion; O,O-Diethyl O-p-nitrophenyl phosphorothioate; O,O-Diethyl O-p-nitrophenyl phosphorothioic acid; O,O-Diethyl-O-(p-nitrophenyl)thionophosphate; Oleofos 20; Oleoparaphene; Oleoparathion; OMS 19; Orthophos; p-Nitrophenol O-ester with O,O-diethylphosphorothioate; p-Nitrophenol O-ester with O,O-diethylphosphorothioic acid; PAC; Pacol; Panthion; Paradust; Paramar; Paramar 50; Paraphos; Parathene; Parathion-E; Parawet; Parthion; Penncap e; Pestox plus; Pethion; Phoskil; Phosphemol; Phosphenol; Phosphorothioate; Phosphorothioic acid; Phosphorothioic acid O,O-diethyl-O-(4-nitrophenyl) ester; Phosphostigmine; Rhodiasol; Rhodiatox; Rhodiatrox; Selephos; Soprathion; Stabilized ethyl parathion; Stathion; Strathion; Sulfos; Super rodiatox; T-47; Thiomex; Thionspray No.84; Thiophos 3422; Tiofos; Vapophos; Viran; Vitrex

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Organophosphate; Ester; Pollutant; Food Toxin; Metabolite; Synthetic Compound

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