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Common name


etrimfos

Formula


C10H17N2O4PS

CAS


38260-54-7

IUPAC name


O-(6-ethoxy-2-ethyl-4-pyrimidinyl) O,O-dimethyl phosphorothioate

SMILES


CCc1nc(cc(n1)OP(=S)(OC)OC)OCC

INCHI


InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3

Physicochemical Properties

Molecular weight:

292.292

Molar refractivity:

72.932

Num. bonds:

18

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

2

Num. oxygen atoms:

4

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

18.08

Lipophilicity

ALogP:

1.083

MLogP:

1.68

XLogP:

2.207

Water Solubility

CLogS:

-3.036

Geometric

PPSA-1:

569.251

PNSA-1:

155.387

RPCS:

2.22

RNCS:

2.218

THSA:

614.776

TPSA:

109.862

RHSA:

0.848

RPSA:

0.152

Electrostatic

RPCG:

0.174

RNCG:

0.191

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:

9

TopoPSA:

104.6
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.807

QEI:

0.901

Gau:

5.978