| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:38:10 UTC |
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| Update Date | 2016-11-09 01:13:43 UTC |
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| Accession Number | CHEM008104 |
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| Identification |
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| Common Name | Etaconazole |
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| Class | Small Molecule |
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| Description | A member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by 2,4-dichlorophenyl and 1,2,4-triazol-1-ylmethyl groups and at position 4 by an ethyl group. An obsolete fungicide that was used to control powdery mildew on fruit and other crops. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazole | ChEBI | | CGA 64251 | ChEBI |
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| Chemical Formula | C14H15Cl2N3O2 |
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| Average Molecular Mass | 328.190 g/mol |
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| Monoisotopic Mass | 327.054 g/mol |
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| CAS Registry Number | 60207-93-4 |
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| IUPAC Name | 1-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole |
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| Traditional Name | sonax |
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| SMILES | CCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 |
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| InChI Identifier | InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 |
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| InChI Key | DWRKFAJEBUWTQM-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
- Ketal
- Aryl chloride
- Aryl halide
- Meta-dioxolane
- Azole
- 1,2,4-triazole
- Heteroaromatic compound
- Organoheterocyclic compound
- Acetal
- Azacycle
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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 | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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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 | Not Available |
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| Appearance | Not Available |
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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 | splash10-004i-3019000000-d0aa110bc9e200404733 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-4090000000-279bcf7a81727dfc8d64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9300000000-8742e2569523dde39237 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-9002000000-7ed33dce2bcd5c263e42 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-851dfa59f07a66304a4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9010000000-b858d3b5b1789a6cbbdd | 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) | Not Available |
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| Uses/Sources | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 4874 |
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| PubChem Compound ID | 91673 |
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| Kegg Compound ID | C11293 |
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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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