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Common name


parathion

Formula


C10H14NO5PS

CAS


56-38-2

IUPAC name


O,O-diethyl O-(4-nitrophenyl) phosphorothioate

SMILES


CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]

INCHI


InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

291.261

Molar refractivity:

72.482

Num. bonds:

18

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

1

Num. oxygen atoms:

5

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

18.08

Lipophilicity

ALogP:

2.676

MLogP:

1.68

XLogP:

3.36

Water Solubility

CLogS:

-2.671

Geometric

PPSA-1:

339.998

PNSA-1:

257.78

RPCS:

0.196

RNCS:

4.791

THSA:

553.352

TPSA:

44.426

RHSA:

0.926

RPSA:

0.074

Electrostatic

RPCG:

0.223

RNCG:

0.23

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.389

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

10

TopoPSA:

112.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.062

QEI:

0.894

Gau:

5.81