Responsive image

Common name


deltamethrin

Formula


C22H19Br2NO3

CAS


52918-63-5

IUPAC name


(S)-cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarboxylate

SMILES


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

INCHI


InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1

Physicochemical Properties

Molecular weight:

505.199

Molar refractivity:

123.635

Num. bonds:

30

Num. double bonds:

8

Num. triple bonds:

1

Num. heavy atoms:

28

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

144.06

Lipophilicity

ALogP:

3.655

MLogP:

3.22

XLogP:

4.244

Water Solubility

CLogS:

-5.858

Geometric

PPSA-1:

423.585

PNSA-1:

409.754

RPCS:

0.534

RNCS:

2.542

THSA:

736.95

TPSA:

96.388

RHSA:

0.884

RPSA:

0.116

Electrostatic

RPCG:

0.142

RNCG:

0.164

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.233

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

8

topoDiameter:

15

TopoPSA:

59.32
Responsive image

Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.334

QEI:

0.487

Gau:

5.503