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 15:47:11 UTC |
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Update Date | 2021-09-26 23:11:03 UTC |
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HMDB ID | HMDB0255871 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,3'-Dimethylbenzidine |
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Description | 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine, also known as 3,3'-dimethyl-4,4'-diaminobiphenyl or O-tolidine, belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions. Based on a literature review very few articles have been published on 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-dimethylbenzidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Dimethylbenzidine 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 | CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1 InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 |
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Synonyms | Value | Source |
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3,3'-Dimethyl-4,4'-diaminobiphenyl | Kegg | O-Tolidine | Kegg | 2-Tolidine | MeSH | 2-Tolidine dihydrochloride | MeSH | 2-Tolidine dihydrofluoride | MeSH | 2-Tolidine hexahydrofluoride | MeSH | 2-Tolidine perchlorate | MeSH | 2-Tolidine perchlorate (1-) | MeSH | 2-Tolidine tetrahydrofluoride | MeSH | 3,3'-Dimethylbenzidine | MeSH | Tolidine blue | MeSH |
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Chemical Formula | C14H16N2 |
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Average Molecular Weight | 212.296 |
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Monoisotopic Molecular Weight | 212.131348523 |
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IUPAC Name | 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine |
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Traditional Name | 3,3'-dimethyl-[1,1'-biphenyl]-4,4'-diamine |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(=CC=C1N)C1=CC=C(N)C(C)=C1 |
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InChI Identifier | InChI=1S/C14H16N2/c1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8H,15-16H2,1-2H3 |
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InChI Key | NUIURNJTPRWVAP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions. |
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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 | 3,3'-disubstituted benzidines |
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Alternative Parents | |
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Substituents | - 3,3'-disubstituted benzidine
- Aminotoluene
- Aniline or substituted anilines
- Toluene
- 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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3,3'-Dimethylbenzidine,1TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N | 2474.6 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,1TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N | 2442.0 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,1TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N | 2963.4 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2556.9 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2537.9 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2628.8 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N | 2474.1 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N | 2485.1 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N | 2856.2 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,3TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2544.7 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,3TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2591.5 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,3TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C | 2568.7 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,4TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2569.4 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,4TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2704.7 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,4TMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 2476.8 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,1TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 2761.8 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,1TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 2682.0 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,1TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 3048.1 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 3098.2 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 3018.5 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #1 | CC1=CC(C2=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 2855.3 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 2954.0 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 2926.6 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,2TBDMS,isomer #2 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N | 2989.5 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,3TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 3259.5 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,3TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 3266.1 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,3TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N[Si](C)(C)C(C)(C)C | 2892.9 | Standard polar | 33892256 | 3,3'-Dimethylbenzidine,4TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3482.7 | Semi standard non polar | 33892256 | 3,3'-Dimethylbenzidine,4TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3535.1 | Standard non polar | 33892256 | 3,3'-Dimethylbenzidine,4TBDMS,isomer #1 | CC1=CC(C2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C2)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2872.2 | 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 - 3,3'-Dimethylbenzidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-2790000000-fd7cfac347210206ffed | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,3'-Dimethylbenzidine 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 - 3,3'-Dimethylbenzidine 50V, Positive-QTOF | splash10-001i-0900000000-36b5f21038f913d97891 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 30V, Positive-QTOF | splash10-03ea-0950000000-f950501bc39d72fddee9 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 40V, Positive-QTOF | splash10-001i-0900000000-10cfdfff3f1e0bfd084e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 30V, Positive-QTOF | splash10-03ea-0950000000-452cec65443da2c5d420 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 40V, Positive-QTOF | splash10-001i-0900000000-64bbbdbdf004b06bceb0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 20V, Positive-QTOF | splash10-03di-0390000000-eeb5b464aafb68b4abca | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 10V, Positive-QTOF | splash10-03di-0090000000-9c82589c480820333127 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 10V, Positive-QTOF | splash10-03dj-0690000000-128797423919dbbdd80f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 20V, Positive-QTOF | splash10-03dj-0970000000-4caa9bfeefa11e50880b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 40V, Positive-QTOF | splash10-014i-2900000000-78f1cab0c542f6c33359 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 10V, Negative-QTOF | splash10-03di-0090000000-4eba96dea15385a141d5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 20V, Negative-QTOF | splash10-03di-0190000000-dca4b4b20f95ce6f9bc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,3'-Dimethylbenzidine 40V, Negative-QTOF | splash10-03dm-3930000000-661894eecbaa246cc298 | 2016-08-03 | Wishart Lab | View Spectrum |
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