Mrv0541 02241204172D          

 19 20  0  0  0  0            999 V2000
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.3645    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    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  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0135

> <DATABASE_NAME>
t3db

> <SMILES>
COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

> <INCHI_KEY>
CJJOSEISRRTUQB-UHFFFAOYSA-N

> <FORMULA>
C10H12N3O3PS2

> <MOLECULAR_WEIGHT>
317.324

> <EXACT_MASS>
317.005769157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.621752172740663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.2447699109999997

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8078750540877

> <JCHEM_POLAR_SURFACE_AREA>
63.49

> <JCHEM_REFRACTIVITY>
83.6381

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(4-oxo-1,2,3-benzotriazin-3-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0135

> <NAME>
Guthion

> <CAS>
86-50-0

> <SYNONYMS>
3-(Mercaptomethyl)-1,2,3-benzotriazin-4(3H)-one, O,O-dimethyl phosphorodithioate; Azimil; Azinfos-methyl; Azinophos-methyl; Azinphos; Azinphos methyl; Azinphos methyl mixture; Azinphos-me; Azinphos-metile; Azinphosmethyl; Beetle buster; Benzotriazinedithiophosphoric acid dimethoxy ester; Carfene; Cotneon; Cotnion; Cotnion methyl; Crysthyon; Dimethyl dithiophosphoric acid N-methylbenzazimidyl ester; Dimethyldithiophosphoric acid N-methylbenzazimide ester; Go thnion; Gothnion; Gusathion; Gusathion methyl; Gusthion m; Guthion (azinphos-methyl); Guthion mixture; Guthion(r); Guthion, gusation; Gution; Metazintox; Methyl azinphos; Methyl gusathion; Methyl guthion; Methylazinphos; Methylgusathion; Methyltriazotin; Metiltriazotion; N-Methylbenzazimide, dimethyl dithiophosphoric acid ester; N-methylbenzazimide, dimethyldithiophosphoric acid ester; Nitrinal; O,O-Dimethyl S-(3,4-dihydro-4-keto-1,2,3-benzotriazinyl-3-methyl) dithiophosphate; O,O-dimethyl S-(be nzaziminomethyl) dithiophosphate; O,O-dimethyl S-(benzaziminomethyl) dithiophosphate; O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] dithiophosphate; O,O-Dimethyl-S-(4-oxobenzotriazin-3-methyl)-dithiophosphat; O,O-dimethyl-s-(benzaziminomethyl) dithiophosphate; Phosphorodithioic acid, O,O-dimethyl S-((4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl) ester; Zinphos methyl

> <TYPES>
Organic Compound; Pesticide; Organophosphate; Ester; Food Toxin; Synthetic Compound

$$$$