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Common name


bromo-DDT

Formula


C14H9Br2Cl3

CAS


2990-17-2

IUPAC name


1,1'-(2,2,2-trichloroethylidene)bis[4-bromobenzene]

SMILES


c1cc(ccc1C(c1ccc(cc1)Br)C(Cl)(Cl)Cl)Br

INCHI


InChI=1S/C14H9Br2Cl3/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

Physicochemical Properties

Molecular weight:

443.388

Molar refractivity:

99.052

Num. bonds:

20

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

58.05

Lipophilicity

ALogP:

4.975

MLogP:

2.45

XLogP:

4.408

Water Solubility

CLogS:

-7.234

Geometric

PPSA-1:

192.593

PNSA-1:

366.762

RPCS:

0

RNCS:

4.705

THSA:

559.355

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.277

RNCG:

0.115

Flexibility

Num. Rot. bonds:

3

Frac. of Rot. bonds:

0.15

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.455

QEI:

0.423

Gau:

3.23