HEXACONAZOLE

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Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key STMIIPIFODONDC-UHFFFAOYSA-N
Smiles CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl
InChI
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17Cl2N3O
Molecular Weight 314.21
AlogP 3.84
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Rhizoctonia bataticola assessed as fungal growth inhibition at 28 degC by poisoned food technique Rhizoctonia bataticola 1.7 ug ml-1
Fungicidal activity against Athelia rolfsii assessed as fungal growth inhibition at 28 degC by poisoned food technique Athelia rolfsii 2.3 ug ml-1
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Pythium debaryanum 11.13 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Pythium debaryanum 26.3 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition at 31 ug/ml by poisoned food technique Pythium debaryanum 59.23 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Pythium aphanidermatum 14.06 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Pythium aphanidermatum 32.73 %
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition at 31 ug/ml by poisoned food technique Pythium aphanidermatum 65.26 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Fusarium udum 18.56 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Fusarium udum 23.66 %
Antifungal activity against Fusarium udum assessed as growth inhibition at 31 ug/ml by poisoned food technique Fusarium udum 70.0 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Rhizoctonia bataticola 60.13 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Rhizoctonia bataticola 73.23 %
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition at 31 ug/ml by poisoned food technique Rhizoctonia bataticola 86.96 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Rhizoctonia solani 20.6 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Rhizoctonia solani 38.2 %
Antifungal activity against Rhizoctonia solani assessed as growth inhibition at 31 ug/ml by poisoned food technique Rhizoctonia solani 72.56 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 7.25 ug/ml by poisoned food technique Athelia rolfsii 28.22 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 15.50 ug/ml by poisoned food technique Athelia rolfsii 45.3 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 31 ug/ml by poisoned food technique Athelia rolfsii 90.66 %
Antifungal activity against Pythium debaryanum assessed as growth inhibition by poisoned food technique Pythium debaryanum 25.92 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as growth inhibition by poisoned food technique Pythium aphanidermatum 22.06 ug ml-1
Antifungal activity against Fusarium udum assessed as growth inhibition by poisoned food technique Fusarium udum 22.01 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as growth inhibition by poisoned food technique Rhizoctonia bataticola 4.4 ug ml-1
Antifungal activity against Rhizoctonia solani assessed as growth inhibition by poisoned food technique Rhizoctonia solani 18.3 ug ml-1
Antifungal activity against Athelia rolfsii assessed as growth inhibition by poisoned food technique Athelia rolfsii 13.43 ug ml-1
Fungicidal activity against Fusarium oxysporum by poisoned food technique Fusarium oxysporum 20.6 ug ml-1
Fungicidal activity against Alternaria porri by poisoned food technique Alternaria porri 25.5 ug ml-1
Fungicidal activity against Rhizoctonia solani by poisoned food technique Rhizoctonia solani 18.3 ug ml-1
Fungicidal activity against Rhizoctonia bataticola by poisoned food technique Rhizoctonia bataticola 4.4 ug ml-1
Fungicidal activity against Athelia rolfsii by poisoned food technique Athelia rolfsii 13.0 ug ml-1
Fungicidal activity against Colletotrichum capsici assessed as inhibition of mycelial growth Colletotrichum capsici 5.0 ugAi/ml
Antifungal activity against Pythium debaryanum assessed as inhibition of fungal growth Pythium debaryanum 12.3 ug ml-1
Antifungal activity against Pythium aphanidermatum assessed as inhibition of fungal growth Pythium aphanidermatum 8.47 ug ml-1
Antifungal activity against Macrophomina phaseolina assessed as inhibition of fungal growth Macrophomina phaseolina 10.53 ug ml-1
Antifungal activity against Rhizoctonia bataticola assessed as inhibition of fungal growth Rhizoctonia bataticola 4.36 ug ml-1
Antifungal activity against Rhizoctonia solani Nees assessed as inhibition of fungal growth Rhizoctonia solani 12.96 ug ml-1
Antifungal activity against Athelia rolfsii assessed as inhibition of fungal growth Athelia rolfsii 18.34 ug ml-1
Antifungal activity against Alternaria porri by food poison technique Alternaria porri 25.54 ug ml-1
Antifungal activity against Fusarium oxysporum by food poison technique Fusarium oxysporum 20.56 ug ml-1
Antifungal activity against Athelia rolfsii by food poison technique Athelia rolfsii 12.96 ug ml-1
Antifungal activity against Rhizoctonia bataticola by food poison technique Rhizoctonia bataticola 4.36 ug ml-1
Fungicidal activity against Rhizoctonia solani infected Oryza sativa var. Nipponbare assessed per 10 acres applied by submerged-treatment 7 days prior to infection measured after 5 days Rhizoctonia solani 50.0 g
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 1.12 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 1.27 ug.mL-1
Antifungal activity against Fusarium sp. assessed as fungal growth (Rvb = 77 mm) Fusarium sp. 8.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL1898860
PubChem 66461
SureChEMBL SCHEMBL21992
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