| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:39:53 UTC |
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| Update Date | 2016-11-09 01:13:44 UTC |
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| Accession Number | CHEM008166 |
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| Identification |
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| Common Name | Terbuthylazine-desethyl |
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| Class | Small Molecule |
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| Description | A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a tert-butyl group at the amino nitrogen and a chloro group at position 6. It is metabolite of the herbicide terbutylazine. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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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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| 6-Chloro-N-(1,1-dimethylethyl)-1,3,5-triazine-2,4-diamine | ChEBI | | Desethylterbuthylazine | ChEBI |
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| Chemical Formula | C7H12ClN5 |
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| Average Molecular Mass | 201.660 g/mol |
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| Monoisotopic Mass | 201.078 g/mol |
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| CAS Registry Number | 30125-63-4 |
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| IUPAC Name | N-tert-butyl-4-chloro-6-imino-1,6-dihydro-1,3,5-triazin-2-amine |
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| Traditional Name | N-tert-butyl-4-chloro-6-imino-1H-1,3,5-triazin-2-amine |
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| SMILES | CC(C)(C)NC1=NC(Cl)=NC(=N)N1 |
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| InChI Identifier | InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) |
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| InChI Key | LMKQNTMFZLAJDV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring. |
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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 | Aminotriazines |
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| Direct Parent | Aminotriazines |
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| Alternative Parents | |
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| Substituents | - Amino-1,3,5-triazine
- Chloro-s-triazine
- Halo-s-triazine
- Aminotriazine
- Secondary aliphatic/aromatic amine
- Aryl chloride
- Aryl halide
- 1,3,5-triazine
- Heteroaromatic compound
- Secondary amine
- Azacycle
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Amine
- Organopnictogen 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 | splash10-0udi-0390000000-781372509ed71cdc71d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0910000000-ff117467c1fc1fa37fba | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9200000000-568003c409d031badb23 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f79-1940000000-2861d3b9eaa8cdfdd6a6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udl-4390000000-9650f6e4d41046ff0b5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5900000000-af25bf67da4738c00781 | 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 | 83522 |
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| PubChem Compound ID | 108201 |
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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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