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

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cucurbita moschata x Cucurbita maxima
- - - - 33
Fusarium graminearum
327000-327000 - - - -
Lagenaria siceraria
- - - - 33
Penicillium digitatum
- - 320 - -

Cross References

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