| Record Information |
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| Version | 1.0 |
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| Creation Date | 2014-08-29 06:51:43 UTC |
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| Update Date | 2016-11-09 01:09:09 UTC |
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| Accession Number | CHEM003474 |
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| Identification |
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| Common Name | Hexaconazole |
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| Class | Small Molecule |
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| Description | Hexaconazole is a systemic conazole (imidazole) fungicide used for the control of many seed-borne and soil-borne diseases and fungi particularly Ascomycetes and Basidiomycetes. It is commonly used in the control of apple, coffee and peanut diseases. It has a broad spectrum of action, being systemic with protective and curative action. It is known to disrupt membrane function. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Amine
- Fungicide
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C14H17Cl2N3O |
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| Average Molecular Mass | 314.210 g/mol |
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| Monoisotopic Mass | 313.075 g/mol |
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| CAS Registry Number | 79983-71-4 |
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| IUPAC Name | 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol |
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| Traditional Name | hexaconazole |
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| SMILES | CCCCC(O)(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1 |
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| InChI Identifier | 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 |
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| InChI Key | STMIIPIFODONDC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Halobenzenes |
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| Direct Parent | Dichlorobenzenes |
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| Alternative Parents | |
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| Substituents | - 1,3-dichlorobenzene
- Aryl chloride
- Aryl halide
- Azole
- Tertiary alcohol
- 1,2,4-triazole
- Heteroaromatic compound
- Organoheterocyclic compound
- Azacycle
- Aromatic alcohol
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Exogenous |
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| Cellular Locations | - Extracellular
- Membrane
- Plasma Membrane
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Solid |
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| Appearance | White powder. |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1139000000-85655c8ede9b6f33b510 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1090000000-c88e37855ef286924d19 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9000000000-fe32b63be3e0493c3194 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9022000000-91330ab3c9f4bae9c9ca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9021000000-4f00fe56f542dd0c016f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-5aae658e2bcd0ef74ae6 | Spectrum | | MS | Mass Spectrum (Electron Ionization) | splash10-001i-9640000000-5dc43bf46269dbe787d3 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | This is a man-made compound that is used as a pesticide. |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Hexaconazole |
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| Chemspider ID | Not Available |
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| ChEBI ID | 83711 |
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| PubChem Compound ID | 66461 |
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| Kegg Compound ID | C18466 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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