Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 03:54:32 UTC |
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Update Date | 2016-11-09 01:15:31 UTC |
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Accession Number | CHEM017074 |
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Identification |
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Common Name | Econazole nitrate |
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Class | Small Molecule |
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Description | Econazole is an antifungal medication of the imidazole class. It is sold under the brand names Spectrazole (United States) and Ecostatin (Canada), among others. It is a component of Pevisone and Ecoderm-TA (econazole/triamcinolone).
It was patented in 1968 and approved for medical use in 1974. |
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Contaminant Sources | - 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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Ecoza | Kegg | Spectazole | Kegg | Econazole nitric acid | Generator | Gyno pevaril | MeSH | Ekonazole | MeSH | Econazole | MeSH | Gyno-pevaril | MeSH | Pevaryl | MeSH | Gyno-pevaryl | MeSH | Nitrate, econazole | MeSH | Gyno pevaryl | MeSH | Gyno-pervaryl 150 | MeSH | Gyno pervaryl 150 | MeSH | GynoPevaril | MeSH | (+-)-Econazole nitrate | ChEBI | (RS)-Econazole nitrate | ChEBI | 1-(2,4-dichloro-beta-((P-Chlorobenzyl)oxy)phenethyl)imidazole nitrate | ChEBI | Econazole mononitrate | ChEBI | rac-Econazole nitrate | ChEBI | 1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole | | nitrate | | 1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitrate | Generator |
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Chemical Formula | C18H16Cl3N3O4 |
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Average Molecular Mass | 444.690 g/mol |
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Monoisotopic Mass | 443.021 g/mol |
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CAS Registry Number | 24169-02-6 |
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IUPAC Name | 1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid |
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Traditional Name | econazole; nitric acid |
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SMILES | O[N+]([O-])=O.ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 |
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InChI Identifier | InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4) |
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InChI Key | DDXORDQKGIZAME-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
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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 | Benzylethers |
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Direct Parent | Benzylethers |
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Alternative Parents | |
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Substituents | - Benzylether
- 1,3-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Imidazole
- Organic nitrate
- Organic nitro compound
- Organic nitric acid
- Organic nitric acid or derivatives
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Ether
- Azacycle
- Dialkyl ether
- Organic oxygen compound
- Organic nitrogen compound
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 | splash10-0006-0000900000-15713a9469672e7ccfe6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-15713a9469672e7ccfe6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-15713a9469672e7ccfe6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-10d9eeca0872704f5ee7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-10d9eeca0872704f5ee7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-10d9eeca0872704f5ee7 | 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 | Econazole |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 68589 |
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Kegg Compound ID | C08069 |
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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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