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 22:53:17 UTC |
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Update Date | 2021-09-26 22:54:32 UTC |
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HMDB ID | HMDB0245839 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Chloroaniline |
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Description | 3-CHLOROANILINE, also known as m-chloroaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on 3-CHLOROANILINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloroaniline 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/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 |
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Synonyms | Value | Source |
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3-Chloroaniline hydrochloride | MeSH | m-Chloroaniline | MeSH | Meta-chloroaniline | MeSH |
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Chemical Formula | C6H6ClN |
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Average Molecular Weight | 127.57 |
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Monoisotopic Molecular Weight | 127.0188769 |
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IUPAC Name | 3-chloroaniline |
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Traditional Name | 3-chloroaniline |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC(Cl)=CC=C1 |
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InChI Identifier | InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 |
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InChI Key | PNPCRKVUWYDDST-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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 | Aniline and substituted anilines |
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Direct Parent | Aniline and substituted anilines |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Amine
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1379.6 | Semi standard non polar | 33892256 | 3-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1333.1 | Standard non polar | 33892256 | 3-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1605.0 | Standard polar | 33892256 | 3-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1407.1 | Semi standard non polar | 33892256 | 3-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1510.7 | Standard non polar | 33892256 | 3-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1565.5 | Standard polar | 33892256 | 3-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1589.8 | Semi standard non polar | 33892256 | 3-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1542.3 | Standard non polar | 33892256 | 3-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1 | 1761.1 | Standard polar | 33892256 | 3-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 1833.0 | Semi standard non polar | 33892256 | 3-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 1910.0 | Standard non polar | 33892256 | 3-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 1792.1 | 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 - 3-Chloroaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-5900000000-5aff568c17e64f1c9e25 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Chloroaniline GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 3-Chloroaniline 10V, Positive-QTOF | splash10-004i-0900000000-0768b22c22f19a22a982 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloroaniline 20V, Positive-QTOF | splash10-004i-1900000000-7c900a2c42c124f0c7f2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloroaniline 40V, Positive-QTOF | splash10-0f6w-9200000000-bc288c810d3572f2614e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloroaniline 10V, Negative-QTOF | splash10-004i-0900000000-bd5b1bbc2eeffad2ef54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloroaniline 20V, Negative-QTOF | splash10-004i-0900000000-bd5b1bbc2eeffad2ef54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloroaniline 40V, Negative-QTOF | splash10-004i-9800000000-ebd02dc5e2ff0031d7b4 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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