Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 01:33:14 UTC |
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Update Date | 2021-09-26 22:58:29 UTC |
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HMDB ID | HMDB0248288 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Ametryn |
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Description | Ametryn, also known as ametrex or evik, belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group. Based on a literature review a significant number of articles have been published on Ametryn. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ametryn is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ametryn is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCNC1=NC(NC(C)C)=NC(SC)=N1 InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) |
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Synonyms | Value | Source |
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2-(Methylthio)-4-(ethylamino)-6-(isopropylamino)-S-triazine | ChEBI | 2-Ethylamino-4-isopropylamino-6-methylmercapto-S-triazine | ChEBI | 2-Methylthio-4-ethylamino-6-isopropylamino-S-triazine | ChEBI | Ametrex | ChEBI | Ametryne | ChEBI | Evik | ChEBI | Gesapax | ChEBI | N-Ethyl-6-(methylsulfanyl)-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamine | ChEBI | N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine | ChEBI | N-Ethyl-n'-(1-methylethyl)-6-(methylthio)-2,4-diaminetriazine | ChEBI | N-Ethyl-n'-isopropyl-6-(methylthio)-1,3,5-triazine-2,4-diamine | ChEBI | N(2)-Ethyl-6-(methylsulfanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamine | ChEBI | N-Ethyl-6-(methylsulphanyl)-n'-(propan-2-yl)-1,3,5-triazine-2,4-diamine | Generator | N(2)-Ethyl-6-(methylsulphanyl)-N(4)-(propan-2-yl)-1,3,5-triazine-2,4-diamine | Generator | N-(1-Methylethyl)-n'-ethyl-6-(methylthio)-S-triazine-2,4-diamine | HMDB | Ametryne, 14C-labeled | HMDB |
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Chemical Formula | C9H17N5S |
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Average Molecular Weight | 227.33 |
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Monoisotopic Molecular Weight | 227.120466259 |
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IUPAC Name | N2-ethyl-6-(methylsulfanyl)-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine |
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Traditional Name | ametrine |
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CAS Registry Number | Not Available |
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SMILES | CCNC1=NC(NC(C)C)=NC(SC)=N1 |
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InChI Identifier | InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) |
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InChI Key | RQVYBGPQFYCBGX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio 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 | Methylthio-s-triazines |
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Alternative Parents | |
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Substituents | - Methylthio-s-triazine
- 2,4-diamine-s-triazine
- Alkyl-2-thio-s-triazine
- Aryl thioether
- Amino-1,3,5-triazine
- Aminotriazine
- Secondary aliphatic/aromatic amine
- Alkylarylthioether
- N-aliphatic s-triazine
- Heteroaromatic compound
- Azacycle
- Sulfenyl compound
- Thioether
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Organopnictogen 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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ametryn,1TMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C | 2002.1 | Semi standard non polar | 33892256 | Ametryn,1TMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C | 1919.1 | Standard non polar | 33892256 | Ametryn,1TMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C | 2923.7 | Standard polar | 33892256 | Ametryn,1TMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1 | 1991.1 | Semi standard non polar | 33892256 | Ametryn,1TMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1 | 1852.2 | Standard non polar | 33892256 | Ametryn,1TMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1 | 2937.8 | Standard polar | 33892256 | Ametryn,2TMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C | 2038.3 | Semi standard non polar | 33892256 | Ametryn,2TMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C | 2041.7 | Standard non polar | 33892256 | Ametryn,2TMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C | 2606.6 | Standard polar | 33892256 | Ametryn,1TBDMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C(C)(C)C | 2163.5 | Semi standard non polar | 33892256 | Ametryn,1TBDMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C(C)(C)C | 2108.1 | Standard non polar | 33892256 | Ametryn,1TBDMS,isomer #1 | CCN(C1=NC(NC(C)C)=NC(SC)=N1)[Si](C)(C)C(C)(C)C | 3004.8 | Standard polar | 33892256 | Ametryn,1TBDMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1 | 2161.6 | Semi standard non polar | 33892256 | Ametryn,1TBDMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1 | 2064.0 | Standard non polar | 33892256 | Ametryn,1TBDMS,isomer #2 | CCNC1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1 | 3015.7 | Standard polar | 33892256 | Ametryn,2TBDMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 2345.0 | Semi standard non polar | 33892256 | Ametryn,2TBDMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 2439.3 | Standard non polar | 33892256 | Ametryn,2TBDMS,isomer #1 | CCN(C1=NC(SC)=NC(N(C(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 2769.9 | Standard polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Ametryn GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-6960000000-941defb389508bc7257a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ametryn GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-01t9-9550000000-59bb18638562787e38f8 | 2014-10-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 55V, Positive-QTOF | splash10-000i-1920000000-cf8c573deed2b0d496be | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 90V, Positive-QTOF | splash10-014i-9200000000-94a8e1c95b86888f96f5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 80V, Positive-QTOF | splash10-00rm-7900000000-9cb4af152eda90f2e521 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 35V, Positive-QTOF | splash10-002r-0970000000-6d5d76a1f33cb5a6b639 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 75V, Positive-QTOF | splash10-01bm-9600000000-7e090096f1b5cb01bbb1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 60V, Positive-QTOF | splash10-000i-4900000000-76b31378a8ce9226bee5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 90V, Positive-QTOF | splash10-014i-9100000000-ae954e8e1854e1b36a6d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 30V, Positive-QTOF | splash10-004i-0390000000-a3e811859d90d545fd03 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 45V, Positive-QTOF | splash10-000i-2920000000-519e6c11c0f76d1f25f1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 75V, Positive-QTOF | splash10-01ba-9300000000-8335e8fc65dcba971b41 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 30V, Positive-QTOF | splash10-004i-0390000000-9f69830d603796257677 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 60V, Positive-QTOF | splash10-00kv-9800000000-b9c76754991df158faab | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 15V, Positive-QTOF | splash10-004i-0090000000-1c090b2e5bd779e54569 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 15V, Positive-QTOF | splash10-004i-0090000000-ae487021015775619820 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 45V, Positive-QTOF | splash10-000i-2920000000-cb3eb0d3faa624c30a60 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 75V, Positive-QTOF | splash10-01ba-9300000000-ae78d70edaea26a406ab | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 60V, Positive-QTOF | splash10-00kv-9800000000-8734395f36be7e3ee659 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 50V, Positive-QTOF | splash10-05n3-0900000000-ffa47a72d104c41fbbbb | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ametryn 30V, Positive-QTOF | splash10-000i-0900000000-8698acfe780eda24e3fa | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 10V, Positive-QTOF | splash10-004i-1390000000-296b15b40767fa6ce54f | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 20V, Positive-QTOF | splash10-000i-1920000000-80470daf8a9419a3da35 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 40V, Positive-QTOF | splash10-00dl-9600000000-2c59b8a6c333a12411e7 | 2016-06-20 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 10V, Negative-QTOF | splash10-004i-2960000000-728ab6ddad2e0d5f7edd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 20V, Negative-QTOF | splash10-0002-9210000000-614707f43c03792de02f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ametryn 40V, Negative-QTOF | splash10-05fr-9700000000-e6a81225d714b7b8d3c1 | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 12705 |
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KEGG Compound ID | C18700 |
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BioCyc ID | CPD-9343 |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 13263 |
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PDB ID | Not Available |
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ChEBI ID | 22472 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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