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 07:02:46 UTC |
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Update Date | 2021-09-26 23:01:17 UTC |
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HMDB ID | HMDB0250073 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid |
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Description | 1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. 1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylic acid is a weakly acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(3',4'-dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 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 | OC(=O)C1(CC1)C1=CC(F)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1 InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21) |
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Synonyms | Value | Source |
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1-{3',4'-dichloro-2-fluoro-[1,1'-biphenyl]-4-yl}cyclopropane-1-carboxylate | Generator | 1-(3',4'-dichloro-2-fluoro(1,1'-Biphenyl)-4-yl)cyclopropanecarboxylic acid | MeSH |
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Chemical Formula | C16H11Cl2FO2 |
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Average Molecular Weight | 325.162 |
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Monoisotopic Molecular Weight | 324.012013215 |
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IUPAC Name | 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid |
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Traditional Name | 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1(CC1)C1=CC(F)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21) |
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InChI Key | LIYLTQQDABRNRX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Biphenyls and derivatives |
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Direct Parent | Polychlorinated biphenyls |
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Alternative Parents | |
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Substituents | - Polychlorinated biphenyl
- 1,2-dichlorobenzene
- Chlorobenzene
- Fluorobenzene
- Halobenzene
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Cyclopropanecarboxylic acid
- Cyclopropanecarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organofluoride
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0059-1090000000-ef7657e7656cd89a6144 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 10V, Positive-QTOF | splash10-004i-0069000000-1fa5c3bbfb87ce7f81f9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 20V, Positive-QTOF | splash10-004i-0069000000-a123e0d0705e7d77d82b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 40V, Positive-QTOF | splash10-004i-0190000000-e0ad90827d9006e28065 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 10V, Negative-QTOF | splash10-00di-0059000000-e1537e23e105c2b61a69 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 20V, Negative-QTOF | splash10-00di-0049000000-7fac7a0b18831882da12 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid 40V, Negative-QTOF | splash10-053r-8090000000-bc2f88f1c26fc0c3cfa5 | 2021-10-12 | Wishart Lab | View Spectrum |
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