TEBUCONAZOLE

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Synonyms
Molecule Category Free-form
UNII 401ATW8TRW
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 PXMNMQRDXWABCY-UHFFFAOYSA-N
Smiles CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2
InChI
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22ClN3O
Molecular Weight 307.82
AlogP 3.63
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 21.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Penicillium digitatum at 26 degC after 48 hr by growth inhibition test Penicillium digitatum 0.37 ug.mL-1
Fungicidal activity against Penicillium digitatum at 50 mg/l at 26 degC after 48 hr by growth inhibition test Penicillium digitatum 100.0 %
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells by binding spectrum method Penicillium digitatum 320.0 nM
Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL21 (DE3) cells assessed as absorption spectral changes with maximum at 390 nm and trough at 420 nm (type I) by binding spectrum method Penicillium digitatum None
Fungicidal activity against Pestalotiopsis microspora infected in Chinese hickory orchards assessed as conidium germination inhibition at 25 degC after 24 hr Pestalotiopsis microspora 20.11 ug.mL-1
Fungicidal activity against Pestalotiopsis microspora infected Chinese hickory orchards assessed as mycelial growth inhibition at 25 degC after 5 days Pestalotiopsis microspora 1.42 ug.mL-1
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 1 ug/mL Fusarium oxysporum 65.6 %
Fungicidal activity against Fusarium oxysporum assessed as growth inhibition at 50 ug/mL Fusarium oxysporum 100.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 1 ug/mL Botryosphaeria berengeriana 68.2 %
Fungicidal activity against Botryosphaeria berengeriana assessed as growth inhibition at 50 ug/mL Botryosphaeria berengeriana 100.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 1 ug/mL Mycosphaerella arachidis 91.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as growth inhibition at 50 ug/mL Mycosphaerella arachidis 100.0 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 1 ug/mL Alternaria solani 65.5 %
Fungicidal activity against Alternaria solani assessed as growth inhibition at 50 ug/mL Alternaria solani 100.0 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 1 ug/mL Fusarium graminearum 86.9 %
Fungicidal activity against Fusarium graminearum assessed as growth inhibition at 50 ug/mL Fusarium graminearum 100.0 %
Phytotoxicity in Glycine max (soybean) plant assessed as dwarfing at 200 g a.i/ha Glycine max None
Phytotoxicity in Glycine max (soybean) plant assessed as leaf burning at 200 g a.i/ha Glycine max None
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 2.42 mg/L Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as inhibition of mycelial radial growth Rhizoctonia solani AG-1 IA 0.049 ug.mL-1
Fungicidal activity against Rhizoctonia solani AG-1 IA assessed as mycelial radial growth at 100 mg/l (Rvb = 40 mm) Rhizoctonia solani AG-1 IA 0.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL487186
FDA SRS 401ATW8TRW
PubChem 86102
SureChEMBL SCHEMBL21789
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