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Common name


chlorpyrifos-methyl

Formula


C7H7Cl3NO3PS

CAS


5598-13-0

IUPAC name


O,O-dimethyl O-(3,5,6-trichloro-2-pyridinyl) phosphorothioate

SMILES


COP(=S)(OC)Oc1c(cc(c(Cl)n1)Cl)Cl

INCHI


InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

Physicochemical Properties

Molecular weight:

322.533

Molar refractivity:

68.138

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

16.09

Lipophilicity

ALogP:

3.073

MLogP:

1.24

XLogP:

3.77

Water Solubility

CLogS:

-3.917

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.25

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

8

TopoPSA:

69.59
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.149

QEI:

0.725

Gau:

6.572