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 21:33:14 UTC |
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Update Date | 2021-09-26 22:52:05 UTC |
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HMDB ID | HMDB0244391 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid |
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Description | 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic 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=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40) |
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Synonyms | Value | Source |
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4,7-Bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate | Generator | 4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate | Generator | 4,7-Bis(3-chloro-2-sulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid | Generator | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylate | Generator | 4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylate | Generator | 4,7-Bis(chlorosulphophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid | Generator | BCPDA | MeSH |
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Chemical Formula | C26H14Cl2N2O10S2 |
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Average Molecular Weight | 649.42 |
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Monoisotopic Molecular Weight | 647.9466924 |
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IUPAC Name | 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid |
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Traditional Name | 4,7-bis(3-chloro-2-sulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=NC2=C(C=CC3=C2N=C(C=C3C2=C(C(Cl)=CC=C2)S(O)(=O)=O)C(O)=O)C(=C1)C1=C(C(Cl)=CC=C1)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C26H14Cl2N2O10S2/c27-17-5-1-3-13(23(17)41(35,36)37)15-9-19(25(31)32)29-21-11(15)7-8-12-16(10-20(26(33)34)30-22(12)21)14-4-2-6-18(28)24(14)42(38,39)40/h1-10H,(H,31,32)(H,33,34)(H,35,36,37)(H,38,39,40) |
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InChI Key | VEJHUGGPLQWGPR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Phenylquinolines |
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Direct Parent | Phenylquinolines |
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Alternative Parents | |
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Substituents | - Phenylquinoline
- 1,10-phenanthroline
- Quinoline-2-carboxylic acid
- 4-phenylpyridine
- Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Chlorobenzene
- Halobenzene
- Pyridine
- Benzenoid
- Aryl halide
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Aryl chloride
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Heteroaromatic compound
- Sulfonyl
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organosulfur compound
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1 | 5067.5 | Semi standard non polar | 33892256 | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1 | 5382.9 | Standard non polar | 33892256 | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O[Si](C)(C)C)N=C3C2=N1 | 7001.8 | Standard polar | 33892256 | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1 | 5112.0 | Semi standard non polar | 33892256 | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1 | 5354.7 | Standard non polar | 33892256 | 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)C1=CC(C2=CC=CC(Cl)=C2S(=O)(=O)O[Si](C)(C)C)=C2C=CC3=C(C4=CC=CC(Cl)=C4S(=O)(=O)O[Si](C)(C)C)C=C(C(=O)O)N=C3C2=N1 | 7100.8 | Standard polar | 33892256 |
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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 - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid GC-MS (TBDMS_2_4) - 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 - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 10V, Positive-QTOF | splash10-0002-0000009000-6af1af5b14950357564b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 20V, Positive-QTOF | splash10-00di-0000090000-ebebd1adcf2e448a2117 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 40V, Positive-QTOF | splash10-0pi0-0000190000-2baa22aff0cb14a1e594 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 10V, Negative-QTOF | splash10-0a4i-0000090000-a43b507bc1029703443c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 20V, Negative-QTOF | splash10-0a4i-1000090000-a524fb4d6ccfae4b32a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4,7-Bis(chlorosulfophenyl)-1,10-phenanthroline-2,9-dicarboxylic acid 40V, Negative-QTOF | splash10-001i-9100060000-8ff387025ab3bbfdb636 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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