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Common name


isoxathion

Formula


C13H16NO4PS

CAS


18854-01-8

IUPAC name


O,O-diethyl O-(5-phenyl-3-isoxazolyl) phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1cc(c2ccccc2)on1

INCHI


InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

313.309

Molar refractivity:

86.105

Num. bonds:

21

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

61.07

Lipophilicity

ALogP:

2.509

MLogP:

2.12

XLogP:

4.369

Water Solubility

CLogS:

-3.857

Geometric

PPSA-1:

577.863

PNSA-1:

241.269

RPCS:

5.732

RNCS:

4.545

THSA:

718.054

TPSA:

101.079

RHSA:

0.877

RPSA:

0.123

Electrostatic

RPCG:

0.193

RNCG:

0.199

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

95.62
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.69

QEI:

0.821

Gau:

6.325