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Common name


tralocythrin

Formula


C22H19Br2Cl2NO3

CAS


66841-26-7

IUPAC name


cyano(3-phenoxyphenyl)methyl 3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropanecarboxyate

SMILES


CC1(C)C(C1C(=O)OC(C#N)c1cccc(c1)Oc1ccccc1)C(C(Br)(Cl)Cl)Br

INCHI


InChI=1S/C22H19Br2Cl2NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3

Physicochemical Properties

Molecular weight:

576.105

Molar refractivity:

133.343

Num. bonds:

32

Num. double bonds:

7

Num. triple bonds:

1

Num. heavy atoms:

30

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

154.08

Lipophilicity

ALogP:

4.816

MLogP:

3

XLogP:

5.539

Water Solubility

CLogS:

-7.011

Geometric

PPSA-1:

385.481

PNSA-1:

452.541

RPCS:

1.211

RNCS:

2.133

THSA:

718.699

TPSA:

119.322

RHSA:

0.858

RPSA:

0.142

Electrostatic

RPCG:

0.126

RNCG:

0.145

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

59.32
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.035

QEI:

0.417

Gau:

4.812