Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 02:38:18 UTC |
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Update Date | 2016-11-09 01:13:44 UTC |
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Accession Number | CHEM008110 |
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Identification |
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Common Name | Mepronil |
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Class | Small Molecule |
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Description | A member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-methylbenzoic acid with the amino group of 3-(ispropyloxy)aniline. A fungicide used to control diseases caused by Basidomycetes including Rhizoctonia and Puccinia spp. |
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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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2-Methyl-3'-isopropoxybenzanilide | ChEBI | 2-Methyl-N-(3-(1-methylethoxy)phenyl)benzamide | ChEBI | 2-Methyl-N-[3-(propan-2-yloxy)phenyl]benzamide | ChEBI | 3'-Isopropoxy-2-methylbenzanilide | ChEBI | 3'-Isopropoxy-2-methylbenzoic acid anilide | ChEBI | 3'-Isopropoxy-O-toluanilide | ChEBI | b1-2459 | ChEBI | Basitac | ChEBI | 3'-Isopropoxy-2-methylbenzoate anilide | Generator |
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Chemical Formula | C17H19NO2 |
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Average Molecular Mass | 269.338 g/mol |
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Monoisotopic Mass | 269.142 g/mol |
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CAS Registry Number | 55814-41-0 |
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IUPAC Name | 2-methyl-N-[3-(propan-2-yloxy)phenyl]benzene-1-carboximidic acid |
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Traditional Name | N-(3-isopropoxyphenyl)-2-methylbenzenecarboximidic acid |
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SMILES | CC(C)OC1=CC=CC(=C1)N=C(O)C1=CC=CC=C1C |
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InChI Identifier | InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19) |
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InChI Key | BCTQJXQXJVLSIG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,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 | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- Benzamide
- Benzoic acid or derivatives
- O-toluamide
- Toluamide
- Phenoxy compound
- Benzoyl
- Phenol ether
- Alkyl aryl ether
- Toluene
- Carboxamide group
- Secondary carboxylic acid amide
- Ether
- Carboxylic acid derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | splash10-00di-0290000000-70fcdf81f8e79a03f944 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-016r-1970000000-9eefdf3e25531a4b4c9c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0wp4-9610000000-d410a7611002bf1c2d3d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0190000000-e91e4ea0d21c64176f5e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2490000000-005e3adf693fe08e996d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-8920000000-6df4f49f6fe13cc547cf | Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-014i-3920000000-ac055aa80dea6805c345 | 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) | 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 | Meprobamate |
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Chemspider ID | Not Available |
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ChEBI ID | 81823 |
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PubChem Compound ID | 41632 |
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Kegg Compound ID | C18548 |
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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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