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Common name


crotoxyphos

Formula


C14H19O6P

CAS


7700-17-6

IUPAC name


1-phenylethyl (2E)-3-[(dimethoxyphosphinyl)oxy]-2-butenoate

SMILES


C/C(=C\C(=O)OC(C)c1ccccc1)/OP(=O)(OC)OC

INCHI


InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+

Physicochemical Properties

Molecular weight:

314.271

Molar refractivity:

83.03

Num. bonds:

21

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

0

Num. oxygen atoms:

6

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

6

Num. H-bond donors:

1

Complexity of system:

21.07

Lipophilicity

ALogP:

1.577

MLogP:

2.23

XLogP:

1.661

Water Solubility

CLogS:

-2.239

Geometric

PPSA-1:

377.861

PNSA-1:

199.134

RPCS:

0.408

RNCS:

2.307

THSA:

458.777

TPSA:

118.219

RHSA:

0.795

RPSA:

0.205

Electrostatic

RPCG:

0.232

RNCG:

0.154

Flexibility

Num. Rot. bonds:

8

Frac. of Rot. bonds:

0.381

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

80.87
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.352

QEI:

0.593

Gau:

5.398