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Common name


parathion-methyl

Formula


C8H10NO5PS

CAS


298-00-0

IUPAC name


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

SMILES


COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-]

INCHI


InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

Physicochemical Properties

Molecular weight:

263.207

Molar refractivity:

63.894

Num. bonds:

16

Num. double bonds:

5

Num. triple bonds:

0

Num. heavy atoms:

16

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:

16.08

Lipophilicity

ALogP:

2.175

MLogP:

1.46

XLogP:

2.514

Water Solubility

CLogS:

-1.871

Geometric

PPSA-1:

279.315

PNSA-1:

224.151

RPCS:

0.208

RNCS:

5.339

THSA:

450.838

TPSA:

52.628

RHSA:

0.895

RPSA:

0.105

Electrostatic

RPCG:

0.236

RNCG:

0.247

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.313

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

112.73
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.991

QEI:

0.866

Gau:

5.771