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Common name


isobenzan

Formula


C9H4Cl8O

CAS


297-78-9

IUPAC name


1,3,4,5,6,7,8,8-octachloro-1,3,3a,4,7,7a-hexahydro-4,7-methanoisobenzofuran

SMILES


C12C(C(Cl)OC1Cl)C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H

Physicochemical Properties

Molecular weight:

411.751

Molar refractivity:

75.877

Num. bonds:

20

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

8

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

94.09

Lipophilicity

ALogP:

3.777

MLogP:

1.46

XLogP:

3.417

Water Solubility

CLogS:

-5.964

Geometric

PPSA-1:

89.08

PNSA-1:

443.103

RPCS:

0

RNCS:

2.65

THSA:

520.592

TPSA:

11.591

RHSA:

0.978

RPSA:

0.022

Electrostatic

RPCG:

0.158

RNCG:

0.229

Flexibility

Num. Rot. bonds:

0

Frac. of Rot. bonds:

0

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

3

Topological

topoRadius:

4

topoDiameter:

6

TopoPSA:

9.23
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

2.481

QEI:

0.575

Gau:

3.727