METCONAZOLE

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Molecule Category Free-form
UNII A2F791945Q
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 XWPZUHJBOLQNMN-UHFFFAOYSA-N
Smiles CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
InChI
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22ClN3O
Molecular Weight 319.83
AlogP 3.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 50.94
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Selectivity ratio of relative toxicity against po dosed rat to relative efficacy against Gibberella zeae None 0.27
Antifungal activity against Fusarium graminearum after 8 hr by microscopic analysis relative to prothioconazole Fusarium graminearum 0.27
Antifungal activity against Fusarium graminearum isolate 137 after 8 hr by microscopic analysis Fusarium graminearum 177000.0 nM
Antifungal activity against Fusarium graminearum isolate 106 after 8 hr by microscopic analysis Fusarium graminearum 177000.0 nM
Antifungal activity against Fusarium graminearum isolate 123 after 8 hr by microscopic analysis Fusarium graminearum 177000.0 nM
Antifungal activity against Fusarium graminearum isolate 102 after 8 hr by microscopic analysis Fusarium graminearum 177000.0 nM
Antifungal activity against Fusarium graminearum isolate 37 after 8 hr by microscopic analysis Fusarium graminearum 177000.0 nM
Aqueous solubility of the compound assessed per 100 g at pH 7 None 3.0 mg
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 660.0 mg.kg-1
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at doses > 1/16 recommended field rate measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at doses > 1/16 recommended field rate measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as pycnidia formation at doses > 1/16 recommended field rate measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as pycnidia formation at doses > 1/16 recommended field rate measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as pycnidia formation at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as pycnidia formation at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici 5674.0 pg
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici 1600.0 pg
Fungicidal activity against Zymoseptoria tritici isolate OP6 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici 65.0 pg
Fungicidal activity against Zymoseptoria tritici isolate R10-13 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations inoculated on compound pre-treated wheat cultivar Riband seedlings assessed as fungal DNA level at 28.13 ppm measured 21 days post fungal inoculation Zymoseptoria tritici 106.0 pg
Fungicidal activity against Zymoseptoria tritici isolate TAG74-3 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 1.39 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate OP7 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 0.821 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate TAG1-18 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 0.602 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate V18 with 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate OP6 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 0.051 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate R10-13 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 0.097 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate R03-54 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici None
Fungicidal activity against Zymoseptoria tritici isolate R03-29 without 120 bp insertion expressing CYP51 variant with combination of L50S, S188N, I381V, deltaY459/G460 and N513K mutations assessed as fungal growth inhibition Zymoseptoria tritici 0.032 ug.mL-1
Fungicidal activity against Zymoseptoria tritici isolate IPO323 without 120 bp insertion expressing wild type CYP51 assessed as fungal growth inhibition Zymoseptoria tritici 0.0002 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL1883512
FDA SRS A2F791945Q
PubChem 86210
SureChEMBL SCHEMBL21013
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