| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:27:32 UTC |
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| Update Date | 2016-10-28 10:04:06 UTC |
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| Accession Number | CHEM021366 |
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| Identification |
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| Common Name | Simeton |
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| Class | Small Molecule |
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| Description | A methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. |
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| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds - Waste Water
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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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| 2,4-Bis(ethylamino)-6-methoxy-S-triazine | ChEBI | | 2-Methoxy-4,6-bis(ethylamino)-1,3,5-triazine | ChEBI | | 4,6-Bis(ethylamino)-2-methoxy-S-triazine | ChEBI | | Methoxy simazine | ChEBI | | Simeton | MeSH | | 2-Methoxy-4-ethylamino-6-ethylamino-1,3,5-triazine | MeSH |
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| Chemical Formula | C8H15N5O |
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| Average Molecular Mass | 197.242 g/mol |
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| Monoisotopic Mass | 197.128 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | N-[6-(ethylimino)-4-methoxy-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene]ethan-1-amine |
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| Traditional Name | N-[4-(ethylimino)-6-methoxy-3,5-dihydro-1,3,5-triazin-2-ylidene]ethanamine |
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| SMILES | CCN=C1NC(OC)=NC(N1)=NCC |
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| InChI Identifier | InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) |
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| InChI Key | HKAMKLBXTLTVCN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group. |
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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 | 1,3,5-triazines |
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| Direct Parent | 2-methoxy-1,3,5-triazines |
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| Alternative Parents | |
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| Substituents | - 2-methoxy-1,3,5-triazine
- Alkyl aryl ether
- Heteroaromatic compound
- Azacycle
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-0002-0900000000-c79b3c40c15cbecf1f73 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00xs-1900000000-2a3786522eeb5678ea02 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0096-9700000000-a8063f38bb652da751e1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-36f9ded0e6844084618b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aov-9700000000-0a534d3130d125f9b86c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300000000-88f3147377bd80ad0457 | 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 | 30264 |
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| PubChem Compound ID | 12654 |
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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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