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Common name


etaphos

Formula


C11H15Cl2O3PS

CAS


38527-91-2

IUPAC name


O-(2,4-dichlorophenyl) O-ethyl S-propyl phosphorothioate

SMILES


CCCSP(=O)(OCC)Oc1ccc(cc1Cl)Cl

INCHI


InChI=1S/C11H15Cl2O3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

Physicochemical Properties

Molecular weight:

329.18

Molar refractivity:

80.681

Num. bonds:

18

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

18.07

Lipophilicity

ALogP:

2.281

MLogP:

1.9

XLogP:

3.37

Water Solubility

CLogS:

-4.747

Geometric

PPSA-1:

189.633

PNSA-1:

281.409

RPCS:

0.127

RNCS:

2.845

THSA:

425.492

TPSA:

45.551

RHSA:

0.903

RPSA:

0.097

Electrostatic

RPCG:

0.287

RNCG:

0.226

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.389

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

70.64
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.92

QEI:

0.923

Gau:

7.218