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Common name


bromfenvinfos

Formula


C12H14BrCl2O4P

CAS


33399-00-7

IUPAC name


2-bromo-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate

SMILES


CCOP(=O)(OCC)OC(=CBr)c1ccc(cc1Cl)Cl

INCHI


InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

404.021

Molar refractivity:

87.252

Num. bonds:

20

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

20.08

Lipophilicity

ALogP:

2.951

MLogP:

1.9

XLogP:

3.664

Water Solubility

CLogS:

-4.859

Geometric

PPSA-1:

356.129

PNSA-1:

342.261

RPCS:

2.427

RNCS:

2.299

THSA:

625.834

TPSA:

72.557

RHSA:

0.896

RPSA:

0.104

Electrostatic

RPCG:

0.291

RNCG:

0.18

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.35

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

54.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.607

QEI:

0.814

Gau:

6.269