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 20:29:00 UTC |
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Update Date | 2021-09-26 23:15:53 UTC |
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HMDB ID | HMDB0258754 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tert-Butylbicyclophosphorothionate |
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Description | 4-tert-butyl-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octane-1-thione, also known as tert-butylbicyclophosphorothioic acid or TBPS, belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups. Based on a literature review very few articles have been published on 4-tert-butyl-2,6,7-trioxa-1λ⁵-phosphabicyclo[2.2.2]octane-1-thione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butylbicyclophosphorothionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-Butylbicyclophosphorothionate 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 | CC(C)(C)C12COP(=S)(OC1)OC2 InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 |
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Synonyms | Value | Source |
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Tert-butylbicyclophosphorothioic acid | Kegg | TBPS | Kegg | Tert-butylbicyclophosphorothioate | Generator | Tert-butylbicyclophosphorothionic acid | Generator | t-Butylbicyclophosphorothionate | MeSH | Tert-BBCP | MeSH |
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Chemical Formula | C8H15O3PS |
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Average Molecular Weight | 222.24 |
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Monoisotopic Molecular Weight | 222.047952515 |
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IUPAC Name | 4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione |
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Traditional Name | 4-tert-butyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane-1-thione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C12COP(=S)(OC1)OC2 |
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InChI Identifier | InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 |
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InChI Key | VTBHBNXGFPTBJL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic thiophosphoric acids and derivatives |
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Sub Class | Thiophosphoric acid esters |
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Direct Parent | Thiophosphate triesters |
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Alternative Parents | |
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Substituents | - Thiophosphate triester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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 SectionsPredicted Kovats Retention IndicesUnderivatized |
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