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Hexaconazole

CAT: 0804-HY-A0278-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-A0278-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Hexaconazole is a demethylation enzyme inhibitor and a synthetic fungicide that targets many fungi, especially ascomycetes and basidiomycetes, and it can enhance the activity of SOD and peroxidase. Hexaconazole causes endocrine disorders in zebrafish larvae[1][2][3][4].
CAS Number
79983-71-4
Product Name Alternative
(-) -Hexaconazol
UNSPSC
12352005
Hazard Statement
H317
Target
Fungal; Reactive Oxygen Species (ROS) ; SOD
Type
Reference compound
Related Pathways
Anti-infection; Immunology/Inflammation; Metabolic Enzyme/Protease; NF-κB
Field of Research
Infection; Endocrinology
Assay Protocol
https://www.medchemexpress.com/Hexaconazole.html
Purity
98.11
Solubility
DMSO : ≥ 100 mg/mL|H2O : < 0.1 mg/mL
Smiles
ClC1=CC(Cl)=C(C(CCCC)(O)CN2N=CN=C2)C=C1
Molecular Formula
C14H17Cl2N3O
Molecular Weight
314.21
Precautions
H317
References & Citations
[1]Dubey P et al. Comparative analyses of genotoxicity, oxidative stress and antioxidative defence system under exposure of methyl parathion and hexaconazole in barley (Hordeum vulgare L.) Environ Sci Pollut Res Int. 2015 Dec;22 (24) :19848-59.|[2]Wang Y et al. Monitoring tryptophan metabolism after exposure to hexaconazole and the enantioselective metabolism ofhexaconazole in rat hepatocytes in vitro. J Hazard Mater. 2015 Sep 15;295:9-16.|[3]Feng Zhou, et al. Potential Mechanisms of Hexaconazole Resistance in Fusarium graminearum. Plant Dis. 2024 Oct;108 (10) :3133-3145.|[4]Liang Yu, et al. Thyroid endocrine disruption in zebrafish larvae following exposure to hexaconazole and tebuconazole. Aquat Toxicol. 2013 Aug 15:138-139:35-42.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Hexaconazole

2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a dichlorobenzene, a tertiary alcohol and a member of triazoles.

CAS Number79983-71-4
PubChem CID66461
IUPAC Name2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.2
XLogP3.7
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity308
SMILES
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
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
InChIKey
STMIIPIFODONDC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexaconazole
CAS: 79983-71-4
CID: 66461
Formula: C14H17Cl2N3O
MW: 314.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.2
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass313.0748676
Monoisotopic Mass313.0748676
Topological Polar Surface Area50.9 Ų
Heavy Atom Count20
Formal Charge0
Complexity308
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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