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Common name


calvinphos

Formula


C10H15CaCl6O12P3 (CAS version: C14H22CaCl8O16P4)

CAS


6465-92-5

IUPAC name


2,2-dichloroethenyl dimethyl phosphate compound with calcium bis(2,2-dichloroethenyl methyl phosphate) (2:1)

SMILES


COP(=O)(OC)OC=C(Cl)Cl.COP(=O)([O-])OC=C(Cl)Cl.COP(=O)([O-])OC=C(Cl)Cl.[Ca+2]

INCHI


InChI=1S/C4H7Cl2O4P.2C3H5Cl2O4P.Ca/c1-8-11(7,9-2)10-3-4(5)6;2*1-8-10(6,7)9-2-3(4)5;/h3H,1-2H3;2*2H,1H3,(H,6,7);/q;;;+2/p-2

Physicochemical Properties

Molecular weight:

220.976

Molar refractivity:

42.276

Num. bonds:

10

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

0

Num. oxygen atoms:

4

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

2

Num. H-bond acc:

4

Num. H-bond donors:

0

Complexity of system:

10.07

Lipophilicity

ALogP:

1.033

MLogP:

1.13

XLogP:

1.207

Water Solubility

CLogS:

-1.224

Geometric

PPSA-1:

321.027

PNSA-1:

252.265

RPCS:

5.583

RNCS:

3.875

THSA:

453.993

TPSA:

119.299

RHSA:

0.792

RPSA:

0.208

Electrostatic

RPCG:

0.364

RNCG:

0.228

Flexibility

Num. Rot. bonds:

4

Frac. of Rot. bonds:

0.4

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

0

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

54.57
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.926

QEI:

0.807

Gau:

5.841