| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:32:01 UTC |
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| Update Date | 2016-11-09 01:13:41 UTC |
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| Accession Number | CHEM007894 |
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| Identification |
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| Common Name | Secbumeton |
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| Class | Small Molecule |
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| Description | A diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. |
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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-Methoxy-4-ethylamino-6-sec-butylamino-S-triazine | MeSH | | Secbumetone | MeSH |
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| Chemical Formula | C10H19N5O |
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| Average Molecular Mass | 225.296 g/mol |
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| Monoisotopic Mass | 225.159 g/mol |
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| CAS Registry Number | 26259-45-0 |
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| IUPAC Name | N-[4-(ethylimino)-6-methoxy-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]butan-2-amine |
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| Traditional Name | N-[4-(ethylimino)-6-methoxy-1,3-dihydro-1,3,5-triazin-2-ylidene]butan-2-amine |
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| SMILES | CCN=C1NC(NC(OC)=N1)=NC(C)CC |
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| InChI Identifier | InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15) |
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| InChI Key | ZJMZZNVGNSWOOM-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 | splash10-004i-1390000000-d5f6e08ca023e403e6fc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05dj-2910000000-a742de1aa7a349fd05f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9600000000-a7d5bd9b7cbb49344f07 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00xr-3940000000-1e9bb0d6f407fa0ba638 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-9420000000-aaacc68457d24b9561e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9600000000-b1aabec90deb4066ad6a | 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 | 83786 |
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| PubChem Compound ID | 33443 |
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| Kegg Compound ID | C19106 |
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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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