Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:29:35 UTC |
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Update Date | 2016-11-09 01:22:50 UTC |
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Accession Number | CHEM042993 |
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Identification |
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Common Name | 1,3-Bis(2,3-dibromopropyl)-5-allyl-1,3,5-Triazine-2,4,6(1H,3H,5H)-trione |
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Class | Small Molecule |
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Description | Not Available |
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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 | C12H15Br4N3O3 |
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Average Molecular Mass | 568.886 g/mol |
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Monoisotopic Mass | 564.785 g/mol |
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CAS Registry Number | 75795-16-3 |
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IUPAC Name | 1,3-bis(2,3-dibromopropyl)-5-(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione |
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Traditional Name | 1,3-bis(2,3-dibromopropyl)-5-(prop-2-en-1-yl)-1,3,5-triazinane-2,4,6-trione |
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SMILES | BrCC(Br)CN1C(=O)N(CC=C)C(=O)N(CC(Br)CBr)C1=O |
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InChI Identifier | InChI=1S/C12H15Br4N3O3/c1-2-3-17-10(20)18(6-8(15)4-13)12(22)19(11(17)21)7-9(16)5-14/h2,8-9H,1,3-7H2 |
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InChI Key | ZOEUJZVRQCHHCW-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
- Alkyl bromide
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Organobromide
- Organohalogen compound
- Alkyl halide
- 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 | splash10-014i-0000090000-74c50ec1142b4bb24f27 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0297-4092120000-827a7699550bb33860d6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002e-9656220000-f6745e94a9847a46e9c1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0003190000-efb4e906cfe88418f85d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03k9-1135490000-0e4b75cd473316040c1b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-4091000000-3e6c644c4ed2e2c674d1 | 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 | 101683997 |
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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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