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Common name


HEOD

Formula


C12H8Cl6O

CAS


60-57-1

IUPAC name


(1aR,2R,2aS,3S,6R,6aR,7S,7aS)-rel-3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphth[2,3-b]oxirene

SMILES


C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]1[C@H]2O1)[C@@]1(C(=C([C@]3(C1(Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-

Physicochemical Properties

Molecular weight:

380.909

Molar refractivity:

76.125

Num. bonds:

23

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

187.07

Lipophilicity

ALogP:

2.338

MLogP:

2.01

XLogP:

3.005

Water Solubility

CLogS:

-5.12

Geometric

PPSA-1:

153

PNSA-1:

366.84

RPCS:

0

RNCS:

11.915

THSA:

478.944

TPSA:

40.896

RHSA:

0.921

RPSA:

0.079

Electrostatic

RPCG:

0.181

RNCG:

0.291

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:

5

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

12.53
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.481

QEI:

0.677

Gau:

3.921