| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 09:58:28 UTC |
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| Update Date | 2016-11-09 01:22:42 UTC |
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| Accession Number | CHEM042567 |
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| Identification |
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| Common Name | terbutylazine-desethyl-2-hydroxy |
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| Class | Small Molecule |
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| Description | A diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. |
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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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| Desethyl-2-hydroxyterbuthylazine | ChEBI |
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| Chemical Formula | C7H13N5O |
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| Average Molecular Mass | 183.215 g/mol |
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| Monoisotopic Mass | 183.112 g/mol |
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| CAS Registry Number | 66753-06-8 |
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| IUPAC Name | 6-(tert-butylamino)-4-imino-1,4-dihydro-1,3,5-triazin-2-ol |
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| Traditional Name | 4-(tert-butylamino)-6-imino-3H-1,3,5-triazin-2-ol |
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| SMILES | CC(C)(C)NC1=NC(=N)N=C(O)N1 |
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| InChI Identifier | InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) |
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| InChI Key | NUISVCFZNCYUIM-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as triazinones. Triazinones are compounds containing a triazine ring which bears a ketone group a carbon atom. |
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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 | Triazinones |
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| Direct Parent | Triazinones |
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| Alternative Parents | |
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| Substituents | - Amino-1,3,5-triazine
- Aminotriazine
- Secondary aliphatic/aromatic amine
- Triazinone
- 1,3,5-triazine
- Heteroaromatic compound
- Secondary amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen 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 | splash10-001i-0900000000-ea2a5c05819382cba76a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-fe24ad4fe4c9760adb42 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-f5dde47b9e7f849b648f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-196ee2627c62c5e4cae8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000x-9500000000-daba65a77282b5d37421 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9100000000-92ee2500bd750b50d3fd | 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 | 83477 |
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| PubChem Compound ID | 6455361 |
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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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