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 22:27:51 UTC |
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Update Date | 2021-09-26 22:53:50 UTC |
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HMDB ID | HMDB0245389 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3-Dichloroaniline |
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Description | 2,3-Dichloroaniline belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 2,3-Dichloroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dichloroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dichloroaniline 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/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2 |
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Synonyms | Value | Source |
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2,3-Dichloranilin | ChEBI | 2,3-Dichlorobenzenamine | ChEBI | m 6007 Hydrochloride, (5alpha,7alpha)-isomer | HMDB | N-(Cyclopropylmethyl)-19-N-propyldihydronororvinol hydrochloride | HMDB |
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Chemical Formula | C6H5Cl2N |
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Average Molecular Weight | 162.01 |
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Monoisotopic Molecular Weight | 160.9799046 |
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IUPAC Name | 2,3-dichloroaniline |
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Traditional Name | 2,3-dichloroaniline |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC(Cl)=C1Cl |
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InChI Identifier | InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(9)6(4)8/h1-3H,9H2 |
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InChI Key | BRPSAOUFIJSKOT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
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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 | Halobenzenes |
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Direct Parent | Dichlorobenzenes |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- 1,2-dichlorobenzene
- 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 | |
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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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2,3-Dichloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1503.6 | Semi standard non polar | 33892256 | 2,3-Dichloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1462.9 | Standard non polar | 33892256 | 2,3-Dichloroaniline,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1737.1 | Standard polar | 33892256 | 2,3-Dichloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C | 1600.1 | Semi standard non polar | 33892256 | 2,3-Dichloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C | 1635.5 | Standard non polar | 33892256 | 2,3-Dichloroaniline,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C | 1676.9 | Standard polar | 33892256 | 2,3-Dichloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1755.4 | Semi standard non polar | 33892256 | 2,3-Dichloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1679.2 | Standard non polar | 33892256 | 2,3-Dichloroaniline,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(Cl)=C1Cl | 1889.7 | Standard polar | 33892256 | 2,3-Dichloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C(C)(C)C | 2038.0 | Semi standard non polar | 33892256 | 2,3-Dichloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C(C)(C)C | 2045.3 | Standard non polar | 33892256 | 2,3-Dichloroaniline,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1Cl)[Si](C)(C)C(C)(C)C | 1905.2 | 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 - 2,3-Dichloroaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-3900000000-b36a86ad009652e8903c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3-Dichloroaniline 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 - 2,3-Dichloroaniline 10V, Positive-QTOF | splash10-03di-0900000000-78e65e033dd3543c329f | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 20V, Positive-QTOF | splash10-03di-1900000000-c16bf5b2913c7196b62d | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 40V, Positive-QTOF | splash10-01q9-6900000000-d16e6f5a4648e5df5211 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 10V, Negative-QTOF | splash10-0a4i-0900000000-0058affab2cadf678896 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 20V, Negative-QTOF | splash10-0a4i-0900000000-8fa9f8db69e468b4366a | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 40V, Negative-QTOF | splash10-0a4i-4900000000-e4381c385b0ee07013e7 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 10V, Positive-QTOF | splash10-03di-0900000000-923795c444371b4a581e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 20V, Positive-QTOF | splash10-03di-0900000000-509f5a773123e49369e6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 40V, Positive-QTOF | splash10-03e9-6900000000-2b2ce4c24d64dcf671ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 10V, Negative-QTOF | splash10-0a4i-0900000000-0538ea7f1a225ce225ae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 20V, Negative-QTOF | splash10-0a4i-4900000000-dc008278c7977d247216 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3-Dichloroaniline 40V, Negative-QTOF | splash10-0bu0-9400000000-37000b1d30d21a2daf5b | 2021-10-12 | Wishart Lab | View Spectrum |
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