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Common name


chlorbicyclen

Formula


C9H6Cl8

CAS


2550-75-6

IUPAC name


1,2,3,4,7,7-hexachloro-5,6-bis(chloromethyl)bicyclo[2.2.1]hept-2-ene

SMILES


C(C1C(CCl)C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2

Physicochemical Properties

Molecular weight:

397.768

Molar refractivity:

76.354

Num. bonds:

18

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

52.08

Lipophilicity

ALogP:

4.111

MLogP:

1.57

XLogP:

4.459

Water Solubility

CLogS:

-6.956

Geometric

PPSA-1:

91.466

PNSA-1:

403.397

RPCS:

0

RNCS:

8.616

THSA:

494.863

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.193

RNCG:

0.146

Flexibility

Num. Rot. bonds:

2

Frac. of Rot. bonds:

0.111

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

2

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.16

QEI:

0.599

Gau:

3.566