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Common name


OCH

Formula


C6Cl8O

CAS


4024-81-1

IUPAC name


2,3,4,4,5,5,6,6-octachloro-2-cyclohexen-1-one

SMILES


C1(=C(C(C(C(C1=O)(Cl)Cl)(Cl)Cl)(Cl)Cl)Cl)Cl

INCHI


InChI=1S/C6Cl8O/c7-1-2(8)4(9,10)6(13,14)5(11,12)3(1)15

Physicochemical Properties

Molecular weight:

367.746

Molar refractivity:

68.612

Num. bonds:

15

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

15

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:

15.09

Lipophilicity

ALogP:

4.204

MLogP:

1.13

XLogP:

3.414

Water Solubility

CLogS:

-6.245

Geometric

PPSA-1:

21.605

PNSA-1:

429.61

RPCS:

0.321

RNCS:

6.967

THSA:

402.506

TPSA:

67.273

RHSA:

0.892

RPSA:

0.108

Electrostatic

RPCG:

0.212

RNCG:

0.218

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

5

TopoPSA:

17.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.263

QEF:

0.654

Gau:

4.89445