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Common name


dioxathion

Formula


C12H26O6P2S4

CAS


78-34-2

IUPAC name


S,S'-1,4-dioxane-2,3-diyl bis(O,O-diethyl phosphorodithioate)

SMILES


CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC

INCHI


InChI=1S/C12H26O6P2S4/c1-5-15-19(21,16-6-2)23-11-12(14-10-9-13-11)24-20(22,17-7-3)18-8-4/h11-12H,5-10H2,1-4H3

Physicochemical Properties

Molecular weight:

456.539

Molar refractivity:

109.865

Num. bonds:

24

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

24

Num. nitrogen atom:

0

Num. oxygen atoms:

6

Num. sulphur atoms :

4

Num. P atoms:

2

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

0

Complexity of system:

24.12

Lipophilicity

ALogP:

4.107

MLogP:

1.46

XLogP:

4.104

Water Solubility

CLogS:

-2.671

Geometric

PPSA-1:

673.554

PNSA-1:

167.33

RPCS:

0.065

RNCS:

0.164

THSA:

762.242

TPSA:

78.642

RHSA:

0.906

RPSA:

0.094

Electrostatic

RPCG:

0.099

RNCG:

0.16

Flexibility

Num. Rot. bonds:

12

Frac. of Rot. bonds:

0.5

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

189.78
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.201

QEI:

0.306

Gau:

2.53