| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:42:52 UTC |
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| Update Date | 2016-11-09 01:23:15 UTC |
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| Accession Number | CHEM044953 |
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| Identification |
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| Common Name | 1,3,5-tris(2-methyl-2-propenyl)-1,3,5-triazine-2,4,6-(1H,3H,5H)-trione |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C15H21N3O3 |
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| Average Molecular Mass | 291.351 g/mol |
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| Monoisotopic Mass | 291.158 g/mol |
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| CAS Registry Number | 6291-95-8 |
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| IUPAC Name | tris(2-methylprop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione |
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| Traditional Name | tris(2-methylprop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione |
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| SMILES | CC(=C)CN1C(=O)N(CC(C)=C)C(=O)N(CC(C)=C)C1=O |
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| InChI Identifier | InChI=1S/C15H21N3O3/c1-10(2)7-16-13(19)17(8-11(3)4)15(21)18(14(16)20)9-12(5)6/h1,3,5,7-9H2,2,4,6H3 |
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| InChI Key | MPJPKEMZYOAIRN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Triazines |
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| Sub Class | Triazinones |
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| Direct Parent | Triazinones |
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| Alternative Parents | |
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| Substituents | - Triazinone
- 1,3,5-triazine
- Heteroaromatic compound
- Urea
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 | splash10-0006-0090000000-1a5adf8b49486923a4c6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00r5-9440000000-3bcbc9a53168bce55a71 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-97b8c08f2fc24ae1013d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0090000000-eb0ae5a0f474251c289f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0190000000-04b4ced422825503b096 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-9100000000-d7b8bf108e3372f35d2b | 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 | Not Available |
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| PubChem Compound ID | 94915 |
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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 | Not Available |
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