Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:31 UTC |
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Update date | 2018-05-28 23:29:47 UTC |
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Primary ID | FDB011218 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Roxarsone |
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Description | Roxarsone, also known as 3-nitro or NSC-2101, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Roxarsone is an extremely weak basic (essentially neutral) compound (based on its pKa). Roxarsone is a potentially toxic compound. |
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CAS Number | 121-19-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Nitro-1-hydroxybenzene-4-arsonic acid | ChEBI | 3-Nitro | ChEBI | 3-Nitro-4-hydroxybenzenearsonic acid | ChEBI | 3-Nitro-4-hydroxyphenylarsonic acid | ChEBI | 4-Hydroxy-3-nitrobenzenearsonic acid | ChEBI | 4-Hydroxy-3-nitrophenylarsonic acid | ChEBI | NSC-2101 | ChEBI | Ren-O-sal | ChEBI | Roxarson | ChEBI | Roxarsonum | ChEBI | 2-Nitro-1-hydroxybenzene-4-arsonate | Generator | 3-Nitro-4-hydroxybenzenearsonate | Generator | 3-Nitro-4-hydroxyphenylarsonate | Generator | 4-Hydroxy-3-nitrobenzenearsonate | Generator | 4-Hydroxy-3-nitrophenylarsonate | Generator | (4-Hydroxy-3-nitrobenzene)arsonic acid | HMDB | (4-Hydroxy-3-nitrophenyl)-arsonic acid | HMDB | 2-Nitrophenol-4-arsonic acid | HMDB | 3-Nitro-10 | HMDB | 3-Nitro-20 | HMDB | 3-Nitro-50 | HMDB | 3-Nitro-80 | HMDB | 3n4HPa | HMDB | 4-HYDROXY-3-nitro-benzenearsonIC ACID | HMDB | 4-Hydroxy-3-nitrophenyl arsonic acid | HMDB | Aklomix-3 | HMDB | As-(4-hydroxy-3-nitrophenyl)-arsonic acid | HMDB | C6H6AsNO6 | HMDB | Nitro acid 100 per cent | HMDB | Nitrophenolarsonic acid | HMDB | Nitrophenoloarsonic acid | HMDB | NSC 2101 | HMDB | Ren O-sal | HMDB | Ristat | HMDB | Roxarsone(usan) | HMDB | Roxarsone, ban, inn, usan | HMDB | Acid, 3-nitro-4-hydroxyphenylarsonic | HMDB | 3 Nitro 10 | HMDB | 3 Nitro 4 hydroxyphenylarsonic acid | HMDB | 3Nitro10 | HMDB | 3N4hpa | biospider | 4-HYDROXY-3-NITRO-BENZENEARSONIC ACID | biospider | 4-hydroxy-3-nitrophenyl arsonic acid | biospider | Arsonic acid, (4-hydroxy-3-nitrophenyl)- | biospider | Arsonic acid, As-(4-hydroxy-3-nitrophenyl)- | biospider | Benzenearsonic acid, 4-hydroxy-3-nitro- | biospider | Ren o-sal | biospider | Roxarsone | biospider | Roxarsone (usp/inn) | biospider | Roxarsone [usan:inn:ban] | biospider | Roxarsone, BAN, INN, USAN | db_source |
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Predicted Properties | |
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Chemical Formula | C6H6AsNO6 |
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IUPAC name | (4-hydroxy-3-nitrophenyl)arsonic acid |
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InChI Identifier | InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12) |
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InChI Key | XMVJITFPVVRMHC-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O |
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Average Molecular Weight | 263.0365 |
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Monoisotopic Molecular Weight | 262.941108346 |
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Classification |
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Description | Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Nitrophenols |
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Direct Parent | Nitrophenols |
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Alternative Parents | |
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Substituents | - Nitrophenol
- Nitrobenzene
- Nitroaromatic compound
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Pentaorganoarsane
- C-nitro compound
- Organic nitro compound
- Oxygen-containing organoarsenic compound
- Organic oxoazanium
- Organic metalloid salt
- Allyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Organoarsenic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- 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 | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 27.40%; H 2.30%; As 28.48%; N 5.32%; O 36.50% | DFC |
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Melting Point | Mp 300° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Roxarsone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-1790000000-f715c8649a77c00beb03 | Spectrum | Predicted GC-MS | Roxarsone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-7495000000-960cbe4266d513123513 | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0090000000-7283a1d879b75c66222f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052r-0090000000-39a3f59584592464e81f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-0490000000-87933a723d1263ada5d5 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-965c468eb37bebb7ec67 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0090000000-06c411aff1d24a3623e6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-5940000000-d34c64ce51c0e25129a2 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4925 |
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ChEMBL ID | CHEMBL1321154 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5104 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 35817 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33205 |
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CRC / DFC (Dictionary of Food Compounds) ID | GFP49-M:GFP49-M |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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