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 22:10:21 UTC |
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Update Date | 2021-09-26 22:53:16 UTC |
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HMDB ID | HMDB0245064 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Chloroaniline |
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Description | 2-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 a significant number of articles have been published on 2-chloroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-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/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 |
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Synonyms | Value | Source |
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2-Chloroaniline hydrochloride | MeSH | O-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 | 2-chloroaniline |
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Traditional Name | 2-chloroaniline |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC=C1Cl |
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InChI Identifier | InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 |
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InChI Key | AKCRQHGQIJBRMN-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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2-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1Cl | 1307.8 | Semi standard non polar | 33892256 | 2-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1Cl | 1286.4 | Standard non polar | 33892256 | 2-Chloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC=C1Cl | 1607.5 | Standard polar | 33892256 | 2-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C | 1394.1 | Semi standard non polar | 33892256 | 2-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C | 1469.7 | Standard non polar | 33892256 | 2-Chloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C | 1543.0 | Standard polar | 33892256 | 2-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1Cl | 1521.2 | Semi standard non polar | 33892256 | 2-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1Cl | 1502.9 | Standard non polar | 33892256 | 2-Chloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC=C1Cl | 1780.7 | Standard polar | 33892256 | 2-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C | 1818.5 | Semi standard non polar | 33892256 | 2-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C | 1872.3 | Standard non polar | 33892256 | 2-Chloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1Cl)[Si](C)(C)C(C)(C)C | 1786.7 | 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 - 2-Chloroaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-7900000000-1262cf87cb583baaadf4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 45V, Positive-QTOF | splash10-0006-9000000000-20fff36e6afe0cfb8a66 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 35V, Positive-QTOF | splash10-0006-9000000000-4239f4581b8f10f717d5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 180V, Positive-QTOF | splash10-014i-9000000000-0a63a980cd5b592fadb2 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 30V, Positive-QTOF | splash10-004i-0900000000-ede7ce5cb84995b11588 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 90V, Positive-QTOF | splash10-0006-9200000000-f2b0a3365d76f3b1099c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 75V, Positive-QTOF | splash10-002f-9700000000-f21a2f00693e07504854 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 45V, Positive-QTOF | splash10-004i-0900000000-73702ef2f8f243124c7a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 60V, Positive-QTOF | splash10-004i-4900000000-099b612dcddd67a33256 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 120V, Positive-QTOF | splash10-00kf-9000000000-7c6579fc0f906e8241e3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 105V, Positive-QTOF | splash10-00kf-9100000000-ab0fa7fc3f797dfd3602 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 150V, Positive-QTOF | splash10-014l-9000000000-081fe71b0add11f5cc7f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2-Chloroaniline 25V, Positive-QTOF | splash10-004i-1900000000-91ef5a4ffadb519cb17b | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 10V, Positive-QTOF | splash10-004i-0900000000-bc3ab5a1dd399a82ee4b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 20V, Positive-QTOF | splash10-004i-1900000000-6f892de0061d2c3bb220 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 40V, Positive-QTOF | splash10-0udm-9200000000-dcee60385dbceb871e5c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 10V, Negative-QTOF | splash10-004i-0900000000-e7a5752de3f58624eaa3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 20V, Negative-QTOF | splash10-004i-0900000000-9e3e7fa883a394eb97e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 40V, Negative-QTOF | splash10-004l-9600000000-ad0d65a64013f85d8eb5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 10V, Positive-QTOF | splash10-004i-0900000000-0768b22c22f19a22a982 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 20V, Positive-QTOF | splash10-004i-0900000000-38282220eae183f310df | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 40V, Positive-QTOF | splash10-0fvi-9200000000-d607dde00ba74506e20a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 10V, Negative-QTOF | splash10-004i-0900000000-bd5b1bbc2eeffad2ef54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 20V, Negative-QTOF | splash10-004i-0900000000-bd5b1bbc2eeffad2ef54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroaniline 40V, Negative-QTOF | splash10-03gi-9200000000-b3976168313e62762ffe | 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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