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Common name


azinphos-ethyl

Formula


C12H16N3O3PS2

CAS


2642-71-9

IUPAC name


O,O-diethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate

SMILES


CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1

INCHI


InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3

Physicochemical Properties

Molecular weight:

345.378

Molar refractivity:

90.877

Num. bonds:

22

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

2

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

0

Complexity of system:

64.09

Lipophilicity

ALogP:

2.617

MLogP:

1.79

XLogP:

2.309

Water Solubility

CLogS:

-3.198

Geometric

PPSA-1:

508.743

PNSA-1:

265.344

RPCS:

1.377

RNCS:

5.306

THSA:

684.737

TPSA:

89.35

RHSA:

0.885

RPSA:

0.115

Electrostatic

RPCG:

0.163

RNCG:

0.203

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:

127.45
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.346

QEI:

0.739

Gau:

5.649