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Record Information |
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Version | 4.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:29:32 UTC |
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Update Date | 2020-02-26 21:43:19 UTC |
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HMDB ID | HMDB0029300 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | p-Anisidine |
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Description | p-Anisidine, also known as 4-methoxyaniline or p-aminoanisole, belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. p-Anisidine is a very strong basic compound (based on its pKa). If heated strongly, it may release very toxic fumes of nitrogen oxides. p-Anisidine is a polyphenol compound found in foods of plant origin (A15261). p-Anisidine is a potentially toxic compound. P-Anisidine is the most toxic of the three isomers of anisidine and causes blood damage upon oral ingestion, inhalation or skin contact. p-Anisidine reacts with secondary oxidation products such as aldehydes and ketones in fats and oils. These are organic compounds contaiing a methoxybenzene or a derivative thereof. |
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Structure | |
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Synonyms | Value | Source |
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1-Amino-4-methoxybenzene | ChEBI | 4-Aminoanisole | ChEBI | 4-Anisidine | ChEBI | 4-Methoxyaniline | ChEBI | 4-Methoxybenzenamine | ChEBI | 4-Methoxybenzeneamine | ChEBI | p-Aminoanisole | ChEBI | p-Anisylamine | ChEBI | p-Methoxyaniline | ChEBI | p-Methoxyphenylamine | ChEBI | Para-anisidine | ChEBI | 1-Methoxy-4-amino-benzen (p-anisidin) | HMDB | 1-Methoxy-4-amino-benzene / p-anisidine | HMDB | 4-Methoxy-1-aminobenzene | HMDB | 4-METHOXY-aniline | HMDB | 4-Methoxy-benzenamine | HMDB | 4-Methoxy-phenylamine | HMDB | beta -Anisidine | HMDB | p-Amino-anisole | HMDB | p-Dianisidine | HMDB | p-Methoxy-aniline | HMDB | 4-Anisidine monoacid conjugate | MeSH | 4-Anisidine hydrochloride | MeSH |
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Chemical Formula | C7H9NO |
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Average Molecular Weight | 123.1525 |
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Monoisotopic Molecular Weight | 123.068413915 |
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IUPAC Name | 4-methoxyaniline |
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Traditional Name | P-anisidine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(N)C=C1 |
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InChI Identifier | InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 |
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InChI Key | BHAAPTBBJKJZER-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Aminophenyl ethers |
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Direct Parent | Aminophenyl ethers |
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Alternative Parents | |
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Substituents | - Aminophenyl ether
- Methoxyaniline
- Phenoxy compound
- Anisole
- Aniline or substituted anilines
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Environmental role: |
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Physical Properties |
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State | Solid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 57.2 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 21 mg/mL at 20 °C | Not Available | LogP | 0.95 | Not Available |
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Predicted Properties | |
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Spectra |
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| Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-4900000000-a2f147705f92caffa50b | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-5900000000-3786160ae4a86463960a | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-6900000000-7b56ba31080ccebf1c7c | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-4900000000-a2f147705f92caffa50b | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-5900000000-3786160ae4a86463960a | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ab9-6900000000-7b56ba31080ccebf1c7c | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-7900000000-ace7d2515045ec577c96 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-d5da0445283dde8ccd7c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-1900000000-4341782a6b8ca513df5b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00o1-9000000000-de3205684c1de23008ac | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0900000000-2a6e63bb8854a28ac6fc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-1900000000-1514385accd772fa8d7a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9500000000-16f033ef9b3412bc1f44 | Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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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 | 651 |
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FooDB ID | FDB000339 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 13869414 |
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KEGG Compound ID | C19326 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | P-Anisidine |
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METLIN ID | Not Available |
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PubChem Compound | 7732 |
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PDB ID | Not Available |
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ChEBI ID | 82388 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Download (PDF) |
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General References | - Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
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