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Common name


mirex

Formula


C10Cl12

CAS


2385-85-5

IUPAC name


1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1,3,4-metheno-1H-cyclobuta[cd]pentalene

SMILES


C12(C3(C4(C5(C(C1(C4(Cl)Cl)Cl)(C2(C(C35Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

Physicochemical Properties

Molecular weight:

545.543

Molar refractivity:

92.359

Num. bonds:

26

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

22

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

12

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

214.12

Lipophilicity

ALogP:

5.85

MLogP:

1.24

XLogP:

6.358

Water Solubility

CLogS:

-9.681

Geometric

PPSA-1:

44.972

PNSA-1:

572.256

RPCS:

0.19

RNCS:

4.535

THSA:

615.718

TPSA:

0

RHSA:

0.998

RPSA:

0.002

Electrostatic

RPCG:

0.126

RNCG:

0.088

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

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:

3.352

QEI:

0.308

Gau:

2.322