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Common name


fospirate

Formula


C7H7Cl3NO4P

CAS


5598-52-7

IUPAC name


dimethyl 3,5,6-trichloro-2-pyridinyl phosphate

SMILES


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

INCHI


InChI=1S/C7H7Cl3NO4P/c1-13-16(12,14-2)15-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

Physicochemical Properties

Molecular weight:

306.468

Molar refractivity:

60.147

Num. bonds:

16

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

16

Num. nitrogen atom:

1

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

3

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

16.09

Lipophilicity

ALogP:

2.174

MLogP:

1.24

XLogP:

2.248

Water Solubility

CLogS:

-3.722

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:

54.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.203

QEI:

0.682

Gau:

6.048