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Common name


phenothrin

Formula


C23H26O3

CAS


26002-80-2

IUPAC name


(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate

SMILES


CC(=CC1C(C(=O)OCc2cccc(c2)Oc2ccccc2)C1(C)C)C

INCHI


InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

Physicochemical Properties

Molecular weight:

350.451

Molar refractivity:

113.099

Num. bonds:

28

Num. double bonds:

8

Num. triple bonds:

0

Num. heavy atoms:

26

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

134.03

Lipophilicity

ALogP:

3.679

MLogP:

3.66

XLogP:

4.449

Water Solubility

CLogS:

-5.343

Geometric

PPSA-1:

521.97

PNSA-1:

203.208

RPCS:

1.785

RNCS:

1.27

THSA:

669.275

TPSA:

55.903

RHSA:

0.923

RPSA:

0.077

Electrostatic

RPCG:

0.156

RNCG:

0.182

Flexibility

Num. Rot. bonds:

7

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:

35.53
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.574

QEI:

0.759

Gau:

6.207