| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:38:40 UTC |
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| Update Date | 2016-11-09 01:13:44 UTC |
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| Accession Number | CHEM008121 |
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| Identification |
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| Common Name | Epoxiconazole |
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| Class | Small Molecule |
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| Description | The (2S,3R)-stereoisomer of 1-{methyl}-1H-1,2,4-triazole. |
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| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- 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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| (2Rs,35R) 1-(3-(2-Chlorophenyl)-2,3-epoxy-2-(4-fluorophenyl)propyl)-1H-1,2,4-triazole | MeSH | | Epoxiconazol | MeSH | | Epoxyconazole | MeSH | | Epoxiconazole | MeSH |
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| Chemical Formula | C17H13ClFN3O |
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| Average Molecular Mass | 329.760 g/mol |
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| Monoisotopic Mass | 329.073 g/mol |
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| CAS Registry Number | 106325-08-0 |
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| IUPAC Name | 1-{[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole |
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| Traditional Name | epoxiconazol |
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| SMILES | [H][C@@]1(O[C@]1(CN1C=NC=N1)C1=CC=C(F)C=C1)C1=CC=CC=C1Cl |
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| InChI Identifier | InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 |
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| InChI Key | ZMYFCFLJBGAQRS-IAGOWNOFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Stilbenes |
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| Sub Class | Not Available |
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| Direct Parent | Stilbenes |
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| Alternative Parents | |
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| Substituents | - Stilbene
- Chlorobenzene
- Fluorobenzene
- Halobenzene
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- 1,2,4-triazole
- Oxacycle
- Azacycle
- Dialkyl ether
- Oxirane
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organohalogen compound
- Organochloride
- Organofluoride
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | - 1-\{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl\}-1H-1,2,4-triazole (CHEBI:83759 )
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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 | splash10-001i-0009000000-e0c7bfd7f21bb21552a7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fc0-2469000000-de0c7f555dd3c5524dee | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-3940000000-89265f63a9e8ee20f41e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004r-1907000000-ea7245b0b3bb8edb1837 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-3904000000-8ec22014665970d559da | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052r-5930000000-5dcfd6f9e84ad5c27322 | 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 | 83759 |
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| PubChem Compound ID | 107901 |
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| Kegg Compound ID | C11229 |
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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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