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 17:38:57 UTC |
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Update Date | 2021-09-26 23:13:04 UTC |
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HMDB ID | HMDB0256998 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pyrrolidine dithiocarbamate |
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Description | Pyrrolidine dithiocarbamate, also known as 1-pyrrolidinecarbodithioic acid or tetramethylenedithiocarbamate, belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on Pyrrolidine dithiocarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrrolidine dithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrrolidine dithiocarbamate 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/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8) |
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Synonyms | Value | Source |
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1-Pyrrolidinecarbodithioic acid | ChEBI | Pyrrolidine dithiocarbamic acid | ChEBI | Pyrrolidine-N-carbodithioic acid | ChEBI | Tetramethylenedithiocarbamic acid | ChEBI | 1-Pyrrolidinecarbodithioate | Generator | Pyrrolidine-N-carbodithioate | Generator | Tetramethylenedithiocarbamate | Generator | Pyrrolidinedithiocarbamate | HMDB | Ammonium pyrrolidine dithiocarbamate | HMDB | Ammonium tetramethylene dithiocarbamate | HMDB | Pyrrolidine dithiocarbamic acid, ammonium salt | HMDB | Pyrrolidine dithiocarbamic acid, sodium salt | HMDB |
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Chemical Formula | C5H9NS2 |
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Average Molecular Weight | 147.25 |
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Monoisotopic Molecular Weight | 147.017641642 |
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IUPAC Name | pyrrolidine-1-carbodithioic acid |
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Traditional Name | pyrrolidine dithiocarbamate |
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CAS Registry Number | Not Available |
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SMILES | SC(=S)N1CCCC1 |
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InChI Identifier | InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8) |
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InChI Key | VSWDORGPIHIGNW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolidines |
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Alternative Parents | |
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Substituents | - Pyrrolidine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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 | | 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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Pyrrolidine dithiocarbamate,1TMS,isomer #1 | C[Si](C)(C)SC(=S)N1CCCC1 | 1581.7 | Semi standard non polar | 33892256 | Pyrrolidine dithiocarbamate,1TMS,isomer #1 | C[Si](C)(C)SC(=S)N1CCCC1 | 1510.0 | Standard non polar | 33892256 | Pyrrolidine dithiocarbamate,1TMS,isomer #1 | C[Si](C)(C)SC(=S)N1CCCC1 | 2027.9 | Standard polar | 33892256 | Pyrrolidine dithiocarbamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC(=S)N1CCCC1 | 1808.3 | Semi standard non polar | 33892256 | Pyrrolidine dithiocarbamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC(=S)N1CCCC1 | 1776.4 | Standard non polar | 33892256 | Pyrrolidine dithiocarbamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)SC(=S)N1CCCC1 | 2197.1 | Standard polar | 33892256 |
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