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 00:47:01 UTC |
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Update Date | 2021-09-26 22:57:34 UTC |
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HMDB ID | HMDB0247712 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine |
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Description | 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. Based on a literature review very few articles have been published on 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-((5-(2,3-dichlorophenyl)-1h-tetrazol-1-yl)methyl)pyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 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 | ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2 |
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Synonyms | Value | Source |
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3-(5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methylpyridine | HMDB |
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Chemical Formula | C13H9Cl2N5 |
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Average Molecular Weight | 306.15 |
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Monoisotopic Molecular Weight | 305.0235007 |
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IUPAC Name | 3-{[5-(2,3-dichlorophenyl)-1H-1,2,3,4-tetrazol-1-yl]methyl}pyridine |
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Traditional Name | 3-{[5-(2,3-dichlorophenyl)-1,2,3,4-tetrazol-1-yl]methyl}pyridine |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=CC(C2=NN=NN2CC2=CN=CC=C2)=C1Cl |
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InChI Identifier | InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2 |
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InChI Key | MMPAULQSJLVKHP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Tetrazoles |
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Direct Parent | Phenyltetrazoles and derivatives |
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Alternative Parents | |
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Substituents | - Phenyltetrazole
- 1,2-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Azacycle
- Organohalogen compound
- Hydrocarbon derivative
- Organochloride
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 159.772 | 30932474 | DeepCCS | [M-H]- | 157.415 | 30932474 | DeepCCS | [M-2H]- | 190.342 | 30932474 | DeepCCS | [M+Na]+ | 165.866 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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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 - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9830000000-dcb1265d38fe3601c898 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 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 - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Positive-QTOF | splash10-0a4i-0009000000-dd6c5f2947d9a66603ad | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Positive-QTOF | splash10-0a4i-0019000000-45a28b2f4a72e099b1ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Positive-QTOF | splash10-00r6-9820000000-2017b2908a7d4cc88d14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 10V, Negative-QTOF | splash10-0udi-0009000000-f23473ee08a778949c0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 20V, Negative-QTOF | splash10-0udi-0009000000-f23473ee08a778949c0d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine 40V, Negative-QTOF | splash10-0690-6900000000-8631484e70a6a183c657 | 2021-10-12 | Wishart Lab | View Spectrum |
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