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Common name


naled

Formula


C4H7Br2Cl2O4P

CAS


300-76-5

IUPAC name


1,2-dibromo-2,2-dichloroethyl dimethyl phosphate

SMILES


COP(=O)(OC)OC(C(Br)(Cl)Cl)Br

INCHI


InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3

Physicochemical Properties

Molecular weight:

380.784

Molar refractivity:

58.246

Num. bonds:

12

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

13

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

4

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

12.09

Lipophilicity

ALogP:

2.875

MLogP:

0.91

XLogP:

2.266

Water Solubility

CLogS:

-2.865

Geometric

PPSA-1:

179.641

PNSA-1:

298.735

RPCS:

1.914

RNCS:

4.369

THSA:

370.182

TPSA:

108.193

RHSA:

0.774

RPSA:

0.226

Electrostatic

RPCG:

0.31

RNCG:

0.195

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.417

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

54.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.718

QEI:

0.879

Gau:

6.276