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 15:43:03 UTC |
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Update Date | 2021-09-26 23:11:00 UTC |
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HMDB ID | HMDB0255841 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | o-Aminoazotoluene |
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Description | o-Aminoazotoluene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on o-Aminoazotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-aminoazotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically o-Aminoazotoluene 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=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1 InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 |
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Synonyms | Value | Source |
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C.I. solvent yellow 3 | MeSH | O Aminoazotoluene | MeSH | Ortho aminoazotoluene | MeSH | Ortho-aminoazotoluene | MeSH |
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Chemical Formula | C14H15N3 |
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Average Molecular Weight | 225.295 |
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Monoisotopic Molecular Weight | 225.126597495 |
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IUPAC Name | 2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline |
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Traditional Name | 2-methyl-4-[2-(2-methylphenyl)diazen-1-yl]aniline |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(N)C=CC(=C1)N=NC1=C(C)C=CC=C1 |
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InChI Identifier | InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3 |
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InChI Key | PFRYFZZSECNQOL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azobenzenes |
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Sub Class | Not Available |
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Direct Parent | Azobenzenes |
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Alternative Parents | |
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Substituents | - Azobenzene
- Aniline or substituted anilines
- Aminotoluene
- Toluene
- Monocyclic benzene moiety
- Benzenoid
- Azo compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organopnictogen compound
- Organic nitrogen compound
- Primary amine
- Organonitrogen compound
- Amine
- Hydrocarbon derivative
- 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 | | Show more...
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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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o-Aminoazotoluene,1TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1 | 2242.3 | Semi standard non polar | 33892256 | o-Aminoazotoluene,1TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1 | 2321.9 | Standard non polar | 33892256 | o-Aminoazotoluene,1TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C)C(C)=C1 | 2849.6 | Standard polar | 33892256 | o-Aminoazotoluene,2TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 2157.8 | Semi standard non polar | 33892256 | o-Aminoazotoluene,2TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 2400.9 | Standard non polar | 33892256 | o-Aminoazotoluene,2TMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1 | 2758.1 | Standard polar | 33892256 | o-Aminoazotoluene,1TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1 | 2471.2 | Semi standard non polar | 33892256 | o-Aminoazotoluene,1TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1 | 2541.6 | Standard non polar | 33892256 | o-Aminoazotoluene,1TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N[Si](C)(C)C(C)(C)C)C(C)=C1 | 2971.6 | Standard polar | 33892256 | o-Aminoazotoluene,2TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2566.6 | Semi standard non polar | 33892256 | o-Aminoazotoluene,2TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2801.7 | Standard non polar | 33892256 | o-Aminoazotoluene,2TBDMS,isomer #1 | CC1=CC=CC=C1N=NC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1 | 2925.1 | Standard polar | 33892256 |
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Spectra |
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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 - o-Aminoazotoluene GC-MS (Non-derivatized) - 70eV, Positive | splash10-00xr-3910000000-d6e909924e9942b73fee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - o-Aminoazotoluene 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 - o-Aminoazotoluene 30V, Positive-QTOF | splash10-004i-1890000000-afa3e89491e6e56f1a7a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 60V, Positive-QTOF | splash10-004i-3890000000-091a7ce6421b6ecde854 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 45V, Positive-QTOF | splash10-004i-0090000000-e83e3ba837b0ff4d7b8e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 15V, Positive-QTOF | splash10-004i-0090000000-33dd820e35411ff66a5a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 90V, Positive-QTOF | splash10-0006-9500000000-1a2f9540b0715c550f65 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 75V, Positive-QTOF | splash10-0006-9500000000-942cf117397a6c9beaaf | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 15V, Positive-QTOF | splash10-004i-0190000000-11abe228bcaf55d63c71 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 60V, Positive-QTOF | splash10-006x-8900000000-73de208e37301022ea4d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 45V, Positive-QTOF | splash10-0596-4910000000-9f74028274367dcfc18a | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - o-Aminoazotoluene 90V, Positive-QTOF | splash10-0006-9300000000-f71bc7a5c42f27bb856f | 2021-09-20 | HMDB team, MONA | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21159431 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 7340 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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