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Common name


trichlormetaphos-3

Formula


C9H10Cl3O3PS

CAS


2633-54-7

IUPAC name


O-ethyl O-methyl O-(2,4,5-trichlorophenyl) phosphorothioate

SMILES


CCOP(=S)(OC)Oc1cc(c(cc1Cl)Cl)Cl

INCHI


InChI=1S/C9H10Cl3O3PS/c1-3-14-16(17,13-2)15-9-5-7(11)6(10)4-8(9)12/h4-5H,3H2,1-2H3

Physicochemical Properties

Molecular weight:

335.572

Molar refractivity:

79.119

Num. bonds:

17

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

17.08

Lipophilicity

ALogP:

3.318

MLogP:

1.57

XLogP:

4.451

Water Solubility

CLogS:

-4.535

Geometric

PPSA-1:

269.9

PNSA-1:

291.3

RPCS:

0.198

RNCS:

2.681

THSA:

511.819

TPSA:

49.381

RHSA:

0.912

RPSA:

0.088

Electrostatic

RPCG:

0.225

RNCG:

0.235

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.294

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.782

QEI:

0.849

Gau:

6.975