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Common name


alpha-endosulfan

Formula


C9H6Cl6O3S

CAS


959-98-8

IUPAC name


(5aR,6S,9R,9aS)-6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin 3-oxide

SMILES


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

INCHI


InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19?

Physicochemical Properties

Molecular weight:

406.925

Molar refractivity:

76.989

Num. bonds:

21

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

19

Num. nitrogen atom:

0

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

99.1

Lipophilicity

ALogP:

2.166

MLogP:

1.35

XLogP:

0.839

Water Solubility

CLogS:

-4.956

Geometric

PPSA-1:

144.194

PNSA-1:

423.155

RPCS:

6.172

RNCS:

3.392

THSA:

495.24

TPSA:

72.109

RHSA:

0.873

RPSA:

0.127

Electrostatic

RPCG:

0.194

RNCG:

0.17

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:

3

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

54.74
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.487

QEI:

0.688

Gau:

5.596