HEXACONAZOLE

/static/temp/default.svg Search structure
Molecule Category Free-form
UNII SX9R3X1FQV
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

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 28.22-90.66
Fusarium udum
- - - - 18.56-70
Pythium aphanidermatum
- - - - 14.06-65.26
Pythium debaryanum
- - - - 11.13-59.23
Rhizoctonia bataticola
- - - - 60.13-86.96
Rhizoctonia solani
- - - - 20.6-72.56

Cross References

Resources Reference
ChEMBL CHEMBL1898860
FDA SRS SX9R3X1FQV
PubChem 66461
SureChEMBL SCHEMBL21992
CONTENTS