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 13:29:27 UTC |
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Update Date | 2021-09-26 23:08:11 UTC |
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HMDB ID | HMDB0254282 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | m-Phenylenediamine |
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Description | 1,3-phenylenediamine, also known as 1,3-diaminobenzene or 3-aminoaniline, 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 small amount of articles have been published on 1,3-phenylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). M-phenylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically m-Phenylenediamine 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/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 |
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Synonyms | Value | Source |
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1,3-Benzenediamine | ChEBI | 1,3-Diaminobenzene | ChEBI | 3-Aminoaniline | ChEBI | 3-Phenylenediamine | ChEBI | m-Diaminobenzene | ChEBI | m-Phenylenediamine | ChEBI | Meta-phenylenediamine | ChEBI | Diaminobenzene | Kegg | Benzenediamine | Kegg | 1,3-Phenylenediamine | MeSH |
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Chemical Formula | C6H8N2 |
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Average Molecular Weight | 108.144 |
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Monoisotopic Molecular Weight | 108.068748266 |
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IUPAC Name | benzene-1,3-diamine |
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Traditional Name | developer C |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC(N)=CC=C1 |
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InChI Identifier | InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 |
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InChI Key | WZCQRUWWHSTZEM-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
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen 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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m-Phenylenediamine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N)=C1 | 1506.5 | Semi standard non polar | 33892256 | m-Phenylenediamine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N)=C1 | 1480.9 | Standard non polar | 33892256 | m-Phenylenediamine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N)=C1 | 1953.8 | Standard polar | 33892256 | m-Phenylenediamine,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C1 | 1631.0 | Semi standard non polar | 33892256 | m-Phenylenediamine,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C1 | 1656.4 | Standard non polar | 33892256 | m-Phenylenediamine,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C)=C1 | 1742.8 | Standard polar | 33892256 | m-Phenylenediamine,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C | 1586.9 | Semi standard non polar | 33892256 | m-Phenylenediamine,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C | 1637.4 | Standard non polar | 33892256 | m-Phenylenediamine,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C | 1880.1 | Standard polar | 33892256 | m-Phenylenediamine,3TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1673.3 | Semi standard non polar | 33892256 | m-Phenylenediamine,3TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1724.3 | Standard non polar | 33892256 | m-Phenylenediamine,3TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1704.0 | Standard polar | 33892256 | m-Phenylenediamine,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C | 1701.0 | Semi standard non polar | 33892256 | m-Phenylenediamine,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C | 1827.2 | Standard non polar | 33892256 | m-Phenylenediamine,4TMS,isomer #1 | C[Si](C)(C)N(C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C | 1623.3 | Standard polar | 33892256 | m-Phenylenediamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C1 | 1722.4 | Semi standard non polar | 33892256 | m-Phenylenediamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C1 | 1664.2 | Standard non polar | 33892256 | m-Phenylenediamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N)=C1 | 2094.2 | Standard polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1 | 2103.8 | Semi standard non polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1 | 2033.9 | Standard non polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1 | 1994.2 | Standard polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C | 1984.4 | Semi standard non polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C | 2035.8 | Standard non polar | 33892256 | m-Phenylenediamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=C1)[Si](C)(C)C(C)(C)C | 2034.4 | Standard polar | 33892256 | m-Phenylenediamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2297.8 | Semi standard non polar | 33892256 | m-Phenylenediamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2298.4 | Standard non polar | 33892256 | m-Phenylenediamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2073.2 | Standard polar | 33892256 | m-Phenylenediamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C | 2463.5 | Semi standard non polar | 33892256 | m-Phenylenediamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C | 2559.4 | Standard non polar | 33892256 | m-Phenylenediamine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C | 2094.6 | 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 - m-Phenylenediamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-4900000000-6a765c4ba0f2a1a1db67 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - m-Phenylenediamine 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 - m-Phenylenediamine 10V, Positive-QTOF | splash10-0a4i-0900000000-639f570466c90ad7b907 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Positive-QTOF | splash10-0a4i-0900000000-8ad727e806fb7d3b0512 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Positive-QTOF | splash10-0159-9100000000-c484f2cfb03af2f9d8d1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Negative-QTOF | splash10-0a4i-0900000000-d29409e93e9d75ca0739 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Negative-QTOF | splash10-0a4i-0900000000-d29409e93e9d75ca0739 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Negative-QTOF | splash10-0a4i-6900000000-c17c2079cb19aec5f3df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Positive-QTOF | splash10-0a4i-0900000000-0f7e6606314edbd6492a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Positive-QTOF | splash10-0a4i-1900000000-673fd4890b9a1527a8f2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Positive-QTOF | splash10-00lr-9100000000-3cb8b6e72a76109d64bf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 10V, Negative-QTOF | splash10-0a4i-0900000000-1d4d8b4513a018558199 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 20V, Negative-QTOF | splash10-0a4i-2900000000-eaa12d6bc1d77dc4bc9e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Phenylenediamine 40V, Negative-QTOF | splash10-00kf-9000000000-332b6c9a5dcd6c98124c | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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