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Common name


methoxychlor

Formula


C16H15Cl3O2

CAS


72-43-5

IUPAC name


1,1'-(2,2,2-trichloroethylidene)bis[4-methoxybenzene]

SMILES


COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl

INCHI


InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

Physicochemical Properties

Molecular weight:

345.648

Molar refractivity:

97.27

Num. bonds:

22

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

0

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

64.05

Lipophilicity

ALogP:

3.072

MLogP:

2.67

XLogP:

3.382

Water Solubility

CLogS:

-5.867

Geometric

PPSA-1:

302.092

PNSA-1:

238.5

RPCS:

0

RNCS:

5.65

THSA:

493.089

TPSA:

47.674

RHSA:

0.912

RPSA:

0.088

Electrostatic

RPCG:

0.19

RNCG:

0.239

Flexibility

Num. Rot. bonds:

5

Frac. of Rot. bonds:

0.227

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

12

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

12

TopoPSA:

18.46
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.948

QEI:

0.692

Gau:

5.819