Mrv0541 05061306082D          

 19 19  0  0  0  0            999 V2000
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.2211    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -1.2375   -0.9355    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
   -0.4125   -0.9355    0.0000 N   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   -2.0625    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
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3837

> <DATABASE_NAME>
t3db

> <SMILES>
CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)

> <INCHI_KEY>
ZCJPOPBZHLUFHF-UHFFFAOYSA-N

> <FORMULA>
C13H22NO3PS

> <MOLECULAR_WEIGHT>
303.357

> <EXACT_MASS>
303.105800777

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.968802357434868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{ethoxy[3-methyl-4-(methylsulfanyl)phenoxy]phosphoryl}(propan-2-yl)amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.314405651666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.538661240658698

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
81.54230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenamiphos

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3837

> <NAME>
Fenamiphos

> <CAS>
22224-92-6

> <SYNONYMS>
BAY SRA 3886; Ethyl 3-methyl-4-(methylthio)phenyl 1-methylethylphosphoramidate, 9CI; Ethyl 3-methyl-4-(methylthio)phenyl isopropylamidophosphate; Ethyl 4-(methylthio)-m-tolyl isopropylphosphoramidate; Ethyl 4-(methylthio)m-tolyl isopropylphosphoroamidate; Ethyl 4-methylthio-m-tolyl isopropylphosphoramidate, 8CI; Ethyl-4-(methylthio)-m-tolyl isopropylphosphoramidate; m-Cresol, 4-(methylthio)-, ethyl isopropylphosphoramidate; Methaphenamiphos; Nemacur; Nemacur p; Phenamifos sulfoxide; Phenamiphos

> <TYPES>
Organic Compound; Pesticide; Ether; Ester; Insecticide; Food Toxin; Metabolite; Synthetic Compound

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