| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 07:17:03 UTC |
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| Update Date | 2016-11-09 01:16:14 UTC |
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| Accession Number | CHEM020632 |
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| Identification |
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| Common Name | Neticonazole |
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| Class | Small Molecule |
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| Description | An enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. |
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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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| Atolant | ChEBI | | Neticonazol | ChEBI | | Neticonazolum | ChEBI | | 1-(2-(Methylthio)-1-(2-(pentyloxy)phenyl)ethenyl)-1H-imidazole | MeSH | | Neticonazole HCL | ChEMBL | | 1-[(e)-2-Methylsulphanyl-1-(2-pentoxyphenyl)ethenyl]imidazole | Generator | | Neticonazole | MeSH |
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| Chemical Formula | C17H22N2OS |
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| Average Molecular Mass | 302.440 g/mol |
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| Monoisotopic Mass | 302.145 g/mol |
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| CAS Registry Number | 130726-68-0 |
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| IUPAC Name | 1-[(E)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]ethenyl]-1H-imidazole |
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| Traditional Name | 1-[(E)-2-(methylsulfanyl)-1-[2-(pentyloxy)phenyl]ethenyl]imidazole |
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| SMILES | [H]\C(SC)=C(/N1C=CN=C1)C1=CC=CC=C1OCCCCC |
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| InChI Identifier | InChI=1S/C17H22N2OS/c1-3-4-7-12-20-17-9-6-5-8-15(17)16(13-21-2)19-11-10-18-14-19/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3/b16-13+ |
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| InChI Key | VWOIKFDZQQLJBJ-DTQAZKPQSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenol ethers |
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| Sub Class | Not Available |
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| Direct Parent | Phenol ethers |
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| Alternative Parents | |
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| Substituents | - Phenoxy compound
- Phenol ether
- Styrene
- Alkyl aryl ether
- Monocyclic benzene moiety
- N-substituted imidazole
- Azole
- Imidazole
- Heteroaromatic compound
- Thioenolether
- Ether
- Sulfenyl compound
- Organoheterocyclic compound
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen 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 | splash10-0udi-3039000000-5e7d34d7c36301dfa4db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fki-9373000000-afdc1de4dc543cfbbaf3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00xu-9110000000-4976b4af45eb65749b53 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-7179000000-0ac8e301f41afa8e5a75 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9130000000-7a341ff923e6d9973672 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9200000000-ea8301ed4b8d4df184b5 | 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 | Neticonazole |
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| Chemspider ID | Not Available |
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| ChEBI ID | 135281 |
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| PubChem Compound ID | 5282433 |
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| Kegg Compound ID | Not Available |
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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 | |
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