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Common name


hexachlorobenzene

Formula


C6Cl6

CAS


118-74-1

IUPAC name


1,2,3,4,5,6-hexachlorobenzene

SMILES


c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl

INCHI


InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

Physicochemical Properties

Molecular weight:

281.813

Molar refractivity:

59.253

Num. bonds:

12

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

0

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

6

Num. H-bond acc:

0

Num. H-bond donors:

0

Complexity of system:

12.06

Lipophilicity

ALogP:

3.616

MLogP:

1.46

XLogP:

4.278

Water Solubility

CLogS:

-6.089

Geometric

PPSA-1:

97.837

PNSA-1:

394.986

RPCS:

2.956

RNCS:

10.048

THSA:

492.823

TPSA:

0

RHSA:

1

RPSA:

0

Electrostatic

RPCG:

0.167

RNCG:

0.167

Flexibility

Num. Rot. bonds: 0

0

Frac. of Rot. bonds:

0

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

5

TopoPSA:

0
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.578

QEF:

0.526

Gau:

5.66921