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Common name


tralomethrin

Formula


C22H19Br4NO3

CAS


66841-25-6

IUPAC name


(S)-cyano(3-phenoxyphenyl)methyl (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylate

SMILES


CC1(C)[C@H]([C@H]1C(=O)O[C@H](C#N)c1cccc(c1)Oc1ccccc1)C(C(Br)(Br)Br)Br

INCHI


InChI=1S/C22H19Br4NO3/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/t16-,17-,18+,19?/m1/s1

Physicochemical Properties

Molecular weight:

665.007

Molar refractivity:

138.96

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:

5.223

MLogP:

3

XLogP:

6.215

Water Solubility

CLogS:

-7.361

Geometric

PPSA-1:

393.619

PNSA-1:

449.51

RPCS:

0.217

RNCS:

2.399

THSA:

754.006

TPSA:

89.123

RHSA:

0.894

RPSA:

0.106

Electrostatic

RPCG:

0.128

RNCG:

0.148

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:

1.351

QEI:

0.401

Gau:

4.701