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Common name


TDE

Formula


C14H10Cl4

CAS


72-54-8

IUPAC name


1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]

SMILES


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

INCHI


InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

Physicochemical Properties

Molecular weight:

266.337

Molar refractivity:

56.142

Num. bonds:

12

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

5

Num. H-bond acc:

0

Num. H-bond donors:

1

Complexity of system:

12.06

Lipophilicity

ALogP:

2.684

MLogP:

1.46

XLogP:

3.62

Water Solubility

CLogS:

-4.904

Geometric

PPSA-1:

94.804

PNSA-1:

339.6

RPCS:

7.665

RNCS:

15.728

THSA:

356.359

TPSA:

78.045

RHSA:

0.82

RPSA:

0.18

Electrostatic

RPCG:

0.221

RNCG:

0.362

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

5

TopoPSA:

20.23
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.872

QEI:

0.524

Gau:

4.644