Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:09:35 UTC |
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Update Date | 2021-09-26 22:53:14 UTC |
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HMDB ID | HMDB0245050 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Chloro-1,3,5-triazine |
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Description | 2-chloro-1,3,5-triazine belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine atom. Based on a literature review very few articles have been published on 2-chloro-1,3,5-triazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloro-1,3,5-triazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloro-1,3,5-triazine 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 | InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H |
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Synonyms | Value | Source |
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Chloro-S-triazine | ChEBI |
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Chemical Formula | C3H2ClN3 |
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Average Molecular Weight | 115.52 |
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Monoisotopic Molecular Weight | 114.9937248 |
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IUPAC Name | 2-chloro-1,3,5-triazine |
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Traditional Name | chloro-s-triazine |
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CAS Registry Number | Not Available |
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SMILES | ClC1=NC=NC=N1 |
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InChI Identifier | InChI=1S/C3H2ClN3/c4-3-6-1-5-2-7-3/h1-2H |
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InChI Key | HTSVYUUXJSMGQC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as chloro-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a chlorine 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 | 1,3,5-triazines |
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Direct Parent | Chloro-s-triazines |
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Alternative Parents | |
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Substituents | - Chloro-s-triazine
- Aryl halide
- Aryl chloride
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen 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 | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 2-Chloro-1,3,5-triazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-6900000000-c313c1dd024c3fd7db1b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-1,3,5-triazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 10V, Positive-QTOF | splash10-014i-0900000000-70709ff87250a01b7901 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 20V, Positive-QTOF | splash10-014i-0900000000-70709ff87250a01b7901 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 40V, Positive-QTOF | splash10-014i-0900000000-70709ff87250a01b7901 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 10V, Negative-QTOF | splash10-03di-0900000000-f7134f0e2835cdee9e5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 20V, Negative-QTOF | splash10-03di-0900000000-f7134f0e2835cdee9e5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3,5-triazine 40V, Negative-QTOF | splash10-03di-0900000000-f7134f0e2835cdee9e5a | 2021-10-12 | Wishart Lab | View Spectrum |
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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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| Not Available |
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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 | 4386194 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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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 | 5215566 |
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PDB ID | Not Available |
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ChEBI ID | 38074 |
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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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