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 01:44:41 UTC |
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Update Date | 2021-09-26 22:58:43 UTC |
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HMDB ID | HMDB0248437 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Anilazine |
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Description | Anilazine, also known as aniyaline or dairene, 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 significant number of articles have been published on Anilazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anilazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anilazine 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 | ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) |
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Synonyms | Value | Source |
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(O-Chloroanilino)dichlorotriazine | ChEBI | 2,4-Dichloro-6-(2-chloroanilino)-1,3,5-triazine | ChEBI | 2,4-Dichloro-6-(O-chloroanilino)-S-triazine | ChEBI | 2-(2-Chloranilin)-4,6-dichlor-1,3,5-triazin | ChEBI | 2-Chloro-N-(4,6-dichloro-1,3,5-triazin-2-yl)aniline | ChEBI | Anilazin | ChEBI | Aniyaline | ChEBI | Dairene | ChEBI | Dyrene | ChEBI | Kemate | ChEBI | Triasym | ChEBI | Triasyn | ChEBI | Zinochlor | ChEBI | Kemic acid | Generator |
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Chemical Formula | C9H5Cl3N4 |
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Average Molecular Weight | 275.522 |
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Monoisotopic Molecular Weight | 273.957979301 |
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IUPAC Name | 4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine |
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Traditional Name | anilazine |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1 |
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InChI Identifier | InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16) |
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InChI Key | IMHBYKMAHXWHRP-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
- Amino-1,3,5-triazine
- Chloro-s-triazine
- Halo-s-triazine
- Aminotriazine
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- 1,3,5-triazine
- Triazine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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Anilazine,1TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2074.4 | Semi standard non polar | 33892256 | Anilazine,1TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2063.3 | Standard non polar | 33892256 | Anilazine,1TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2910.0 | Standard polar | 33892256 | Anilazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2254.1 | Semi standard non polar | 33892256 | Anilazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2274.6 | Standard non polar | 33892256 | Anilazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC(Cl)=N1)C1=CC=CC=C1Cl | 2965.0 | 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 - Anilazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-024i-5190000000-096b2b160cf27828672d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Anilazine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-000l-9460000000-49e6337d109dc544f2a7 | 2014-10-20 | Not Available | 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 - Anilazine 10V, Positive-QTOF | splash10-00di-0090000000-46bf0b5a9300e8e76de8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 20V, Positive-QTOF | splash10-00di-0090000000-fc253cf4588f35943ec3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 40V, Positive-QTOF | splash10-03ds-9520000000-67d4f3fd5cca845ac51f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 10V, Negative-QTOF | splash10-03k9-0490000000-9cdec0b6ad8cab98428a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 20V, Negative-QTOF | splash10-00di-0190000000-c200c1607added010fbb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 40V, Negative-QTOF | splash10-007a-1940000000-d8df9ea97e9ebcbbe4b4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 10V, Positive-QTOF | splash10-00di-0090000000-8005ca7887feae9d66ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 20V, Positive-QTOF | splash10-00di-0090000000-8005ca7887feae9d66ee | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 40V, Positive-QTOF | splash10-0w29-2970000000-796603edc674fcb6c058 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 10V, Negative-QTOF | splash10-00di-0090000000-2375465bd2ec3079551c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 20V, Negative-QTOF | splash10-00di-0190000000-ca2748b9a77e9fa8ecbd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Anilazine 40V, Negative-QTOF | splash10-0udi-1900000000-c660f45513d52eb02fae | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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