| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-19 02:40:00 UTC |
|---|
| Update Date | 2016-11-09 01:13:44 UTC |
|---|
| Accession Number | CHEM008170 |
|---|
| Identification |
|---|
| Common Name | Sebuthylazine-desethyl |
|---|
| Class | Small Molecule |
|---|
| Description | Not Available |
|---|
| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C7H12ClN5 |
|---|
| Average Molecular Mass | 201.660 g/mol |
|---|
| Monoisotopic Mass | 201.078 g/mol |
|---|
| CAS Registry Number | 37019-18-4 |
|---|
| IUPAC Name | N-(6-chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)butan-2-amine |
|---|
| Traditional Name | N-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)butan-2-amine |
|---|
| SMILES | CCC(C)N=C1NC(Cl)=NC(=N)N1 |
|---|
| InChI Identifier | InChI=1S/C7H12ClN5/c1-3-4(2)10-7-12-5(8)11-6(9)13-7/h4H,3H2,1-2H3,(H3,9,10,11,12,13) |
|---|
| InChI Key | VMYDDULRGBGGBN-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Triazines |
|---|
| Sub Class | Aminotriazines |
|---|
| Direct Parent | 1,3,5-triazine-2,4-diamines |
|---|
| Alternative Parents | |
|---|
| Substituents | - 2,4-diamine-s-triazine
- Chloro-s-triazine
- Halo-s-triazine
- Secondary aliphatic/aromatic amine
- N-aliphatic s-triazine
- Aryl chloride
- Aryl halide
- 1,3,5-triazine
- Heteroaromatic compound
- Azacycle
- Secondary amine
- Amine
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0290000000-313a7606566127afbc44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6t-4930000000-2135588d9c033f45fe03 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-06r6-9200000000-b986367420872cedb89d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1910000000-4b2e4cb3d80179695105 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f6x-9530000000-2a44e5766cb1fca72a6c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udl-7900000000-e9ed8eddd8b9257105eb | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 5018112 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
