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Common name


ethyl-DDD

Formula


C18H20Cl2

CAS


72-56-0

IUPAC name


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

SMILES


CCc1ccc(cc1)C(c1ccc(CC)cc1)C(Cl)Cl

INCHI


InChI=1S/C18H20Cl2/c1-3-13-5-9-15(10-6-13)17(18(19)20)16-11-7-14(4-2)8-12-16/h5-12,17-18H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

307.257

Molar refractivity:

96.687

Num. bonds:

21

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

61.02

Lipophilicity

ALogP:

3.804

MLogP:

3.22

XLogP:

6.071

Water Solubility

CLogS:

-6.602

Geometric

PPSA-1:

357.516

PNSA-1:

225.034

RPCS:

0.029

RNCS:

6.034

THSA:

582.549

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.154

RNCG:

0.13

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.238

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.091

QEI:

0.654

Gau:

4.649