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Common name


phosalone

Formula


C12H15ClNO4PS2

CAS


2310-17-0

IUPAC name


S-[(6-chloro-2-oxo-3(2H)-benzoxazolyl)methyl] O,O-diethyl phosphorodithioate

SMILES


CCOP(=S)(OCC)SCn1c2ccc(cc2oc1=O)Cl

INCHI


InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3

Physicochemical Properties

Molecular weight:

367.809

Molar refractivity:

92.778

Num. bonds:

22

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

3

Num. H-bond donors:

0

Complexity of system:

64.09

Lipophilicity

ALogP:

2.864

MLogP:

1.79

XLogP:

3.359

Water Solubility

CLogS:

-3.908

Geometric

PPSA-1:

437.641

PNSA-1:

271.437

RPCS:

1.965

RNCS:

2.099

THSA:

594.13

TPSA:

114.948

RHSA:

0.838

RPSA:

0.162

Electrostatic

RPCG:

0.209

RNCG:

0.192

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.318

Photostability

Num. arom. bonds:

8

Num. arom. atoms:

8

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

116.89
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.506

QEI:

0.809

Gau:

5.901