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 21:47:52 UTC |
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Update Date | 2021-09-26 22:52:32 UTC |
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HMDB ID | HMDB0244652 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fertilysin |
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Description | Fertilysin, also known as win 18,446 or bis-diamine, belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). Based on a literature review a significant number of articles have been published on Fertilysin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fertilysin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fertilysin 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 | ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20) |
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Synonyms | Value | Source |
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Fertilysine | ChEBI | N,N'-1,8-octanediylbis(2,2-dichloroacetamide) | ChEBI | N,N'-bis(dichloracetyl)-1,8-octanediamine | ChEBI | N,N'-bis(dichloroacetyl)-1,8-diaminooctane | ChEBI | N,N'-bis(dichloroacetyl)-1,8-octamethylenediamine | ChEBI | N,N'-octamethylenebis(2,2-dichloro-N-ethylacetamide) | ChEBI | N,N'-octamethylenebis(2,2-dichloroacetamide) | ChEBI | WIN 18,446 | ChEBI | Win-18446 | ChEBI | WIN18446 | ChEBI | Bis-diamine | HMDB |
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Chemical Formula | C12H20Cl4N2O2 |
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Average Molecular Weight | 366.1 |
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Monoisotopic Molecular Weight | 364.0278887 |
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IUPAC Name | 2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide |
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Traditional Name | 2,2-dichloro-N-[8-(2,2-dichloroacetamido)octyl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | ClC(Cl)C(=O)NCCCCCCCCNC(=O)C(Cl)Cl |
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InChI Identifier | InChI=1S/C12H20Cl4N2O2/c13-9(14)11(19)17-7-5-3-1-2-4-6-8-18-12(20)10(15)16/h9-10H,1-8H2,(H,17,19)(H,18,20) |
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InChI Key | FAOMZVDZARKPFJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as secondary carboxylic acid amides. Secondary carboxylic acid amides are compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Secondary carboxylic acid amides |
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Alternative Parents | |
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Substituents | - Secondary carboxylic acid amide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Alkyl halide
- Alkyl chloride
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | | 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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Fertilysin,1TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 2604.8 | Semi standard non polar | 33892256 | Fertilysin,1TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 2513.8 | Standard non polar | 33892256 | Fertilysin,1TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 3287.4 | Standard polar | 33892256 | Fertilysin,2TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C)C(=O)C(Cl)Cl | 2624.0 | Semi standard non polar | 33892256 | Fertilysin,2TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C)C(=O)C(Cl)Cl | 2633.8 | Standard non polar | 33892256 | Fertilysin,2TMS,isomer #1 | C[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C)C(=O)C(Cl)Cl | 2941.6 | Standard polar | 33892256 | Fertilysin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 2821.7 | Semi standard non polar | 33892256 | Fertilysin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 2747.0 | Standard non polar | 33892256 | Fertilysin,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCNC(=O)C(Cl)Cl)C(=O)C(Cl)Cl | 3290.6 | Standard polar | 33892256 | Fertilysin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C)C(=O)C(Cl)Cl | 3048.0 | Semi standard non polar | 33892256 | Fertilysin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C)C(=O)C(Cl)Cl | 3046.2 | Standard non polar | 33892256 | Fertilysin,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCCCCCCN(C(=O)C(Cl)Cl)[Si](C)(C)C(C)(C)C)C(=O)C(Cl)Cl | 3083.8 | Standard polar | 33892256 |
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