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 17:09:46 UTC |
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Update Date | 2021-09-26 23:12:27 UTC |
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HMDB ID | HMDB0256631 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Plafibride |
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Description | Plafibride, also known as 2-CIMMU or ITA 104, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Plafibride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Plafibride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Plafibride 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)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)NCN1CCOCC1 InChI=1S/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22) |
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Synonyms | Value | Source |
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2-CIMMU | HMDB | ITA 104 | HMDB | N-(2-(4-Chlorophenoxy)isobutyryl)-N-morpholinomethylurea | HMDB |
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Chemical Formula | C16H22ClN3O4 |
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Average Molecular Weight | 355.82 |
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Monoisotopic Molecular Weight | 355.1298839 |
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IUPAC Name | 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-[(morpholin-4-yl)methyl]urea |
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Traditional Name | 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-(morpholin-4-ylmethyl)urea |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)NCN1CCOCC1 |
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InChI Identifier | InChI=1S/C16H22ClN3O4/c1-16(2,24-13-5-3-12(17)4-6-13)14(21)19-15(22)18-11-20-7-9-23-10-8-20/h3-6H,7-11H2,1-2H3,(H2,18,19,21,22) |
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InChI Key | DDDQVDIPBFGVIG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Ureide
- N-acyl urea
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Morpholine
- Oxazinane
- Dicarboximide
- Urea
- Carbonic acid derivative
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Ether
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organohalogen compound
- Organochloride
- 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 | | 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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Plafibride,1TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C | 2600.7 | Semi standard non polar | 33892256 | Plafibride,1TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C | 2430.7 | Standard non polar | 33892256 | Plafibride,1TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C | 3968.0 | Standard polar | 33892256 | Plafibride,1TMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C | 2685.0 | Semi standard non polar | 33892256 | Plafibride,1TMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C | 2446.6 | Standard non polar | 33892256 | Plafibride,1TMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C | 3987.9 | Standard polar | 33892256 | Plafibride,2TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C | 2602.3 | Semi standard non polar | 33892256 | Plafibride,2TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C | 2535.7 | Standard non polar | 33892256 | Plafibride,2TMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C)[Si](C)(C)C | 3469.0 | Standard polar | 33892256 | Plafibride,1TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C(C)(C)C | 2841.4 | Semi standard non polar | 33892256 | Plafibride,1TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C(C)(C)C | 2661.9 | Standard non polar | 33892256 | Plafibride,1TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)NCN1CCOCC1)[Si](C)(C)C(C)(C)C | 3907.7 | Standard polar | 33892256 | Plafibride,1TBDMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C | 2901.9 | Semi standard non polar | 33892256 | Plafibride,1TBDMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C | 2658.3 | Standard non polar | 33892256 | Plafibride,1TBDMS,isomer #2 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)NC(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C | 3944.0 | Standard polar | 33892256 | Plafibride,2TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3048.2 | Semi standard non polar | 33892256 | Plafibride,2TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2926.8 | Standard non polar | 33892256 | Plafibride,2TBDMS,isomer #1 | CC(C)(OC1=CC=C(Cl)C=C1)C(=O)N(C(=O)N(CN1CCOCC1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3549.9 | Standard polar | 33892256 |
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