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Common name


heptachlor

Formula


C10H5Cl7

CAS


76-44-8

IUPAC name


1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methano-1H-indene

SMILES


C1=CC(C2C1C1(C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

Physicochemical Properties

Molecular weight:

373.318

Molar refractivity:

75.801

Num. bonds:

19

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

17

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

7

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

89.07

Lipophilicity

ALogP:

4.033

MLogP:

1.79

XLogP:

3.55

Water Solubility

CLogS:

-5.681

Geometric

PPSA-1:

84.657

PNSA-1:

319.059

RPCS:

0

RNCS:

8.737

THSA:

403.716

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.2

RNCG:

0.143

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:

3

topoDiameter:

6

TopoPSA:

0
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

3.629

QEI:

0.575

Gau:

3.168