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 14:52:31 UTC |
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Update Date | 2022-11-24 00:09:12 UTC |
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HMDB ID | HMDB0255271 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N,N,N',N'-Tetramethylbenzidine |
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Description | N4,N4,N4',N4'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on N4,N4,N4',N4'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n,n',n'-tetramethylbenzidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N,N',N'-Tetramethylbenzidine 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 | CN(C)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C16H20N2 |
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Average Molecular Weight | 240.35 |
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Monoisotopic Molecular Weight | 240.162648652 |
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IUPAC Name | N4,N4,N4',N4'-tetramethyl-[1,1'-biphenyl]-4,4'-diamine |
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Traditional Name | N,N,N',N'-tetramethylbenzidine |
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CAS Registry Number | Not Available |
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SMILES | CN(C)C1=CC=C(C=C1)C1=CC=C(C=C1)N(C)C |
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InChI Identifier | InChI=1S/C16H20N2/c1-17(2)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(3)4/h5-12H,1-4H3 |
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InChI Key | YRNWIFYIFSBPAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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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 | Biphenyls and derivatives |
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Direct Parent | Biphenyls and derivatives |
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Alternative Parents | |
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Substituents | - Biphenyl
- Aniline or substituted anilines
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Tertiary amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen 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 IndicesUnderivatized |
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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 - N,N,N',N'-Tetramethylbenzidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-1390000000-e7163b829784f48d57e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N,N',N'-Tetramethylbenzidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
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