Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:03:01 UTC |
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Update Date | 2016-11-09 01:23:19 UTC |
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Accession Number | CHEM045303 |
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Identification |
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Common Name | hexahydro-1,3,5-tris(1-oxoallyl)-1,3,5-triazine |
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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 | Value | Source |
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Triacryloylhexahydro-S-triazine | MeSH | 1,3,5-Triacryloylhexahydrotriazine | MeSH | Hexahydro-1,3,5-triacryloyl-S-triazine | MeSH | Hexahydro-1,3,5-tris(1-oxo-2-propenyl)-1,3,5-triazine | MeSH | 1,3,5-Triacryloylhexahydro-S-triazine | MeSH |
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Chemical Formula | C12H15N3O3 |
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Average Molecular Mass | 249.270 g/mol |
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Monoisotopic Mass | 249.111 g/mol |
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CAS Registry Number | 959-52-4 |
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IUPAC Name | 1-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one |
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Traditional Name | 1-[3,5-bis(prop-2-enoyl)-1,3,5-triazinan-1-yl]prop-2-en-1-one |
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SMILES | C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C |
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InChI Identifier | InChI=1S/C12H15N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-6H,1-3,7-9H2 |
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InChI Key | FYBFGAFWCBMEDG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Triazinanes |
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Sub Class | 1,3,5-triazinanes |
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Direct Parent | 1,3,5-triazinanes |
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Alternative Parents | |
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Substituents | - 1,3,5-triazinane
- Acrylic acid or derivatives
- Tertiary carboxylic acid amide
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | splash10-0f6t-0940000000-cbe4080b29480f25306d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0007-1900000000-8aae6a7525d471edbd56 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000f-0900000000-854645aa42e8a1abb322 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0290000000-81f73c91d8ee2646f1cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-1910000000-04a2a06d0f31906df24b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000f-1900000000-b40b07ff587b48a1afbd | 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 | 70397 |
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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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