Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:52 UTC |
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Update Date | 2022-03-07 02:52:04 UTC |
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HMDB ID | HMDB0015684 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Diloxanide |
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Description | Diloxanide, also known as furamide or entamide furoate, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Diloxanide is a drug. Based on a literature review a significant number of articles have been published on Diloxanide. |
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Structure | CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 |
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Synonyms | Value | Source |
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8073 CB | ChEBI | Amebiazol | ChEBI | CB 8073 | ChEBI | Dichlofurazol | ChEBI | Diclofurazol | ChEBI | Diloxanid furoate | ChEBI | Entamide furoate | ChEBI | Furamide | ChEBI | Furentomin | ChEBI | Histomibal | ChEBI | Miforon | ChEBI | Diloxanid furoic acid | Generator | Entamide furoic acid | Generator | Diloxanide furoate | HMDB | 2-Furamide | HMDB | 2,2-Dichloro-4'-hydroxy-N-methylacetanilide 2-furoate | HMDB | Diloxanide furoic acid | HMDB | 4-(2,2-Dichloro-N-methylacetamido)phenyl furan-2-carboxylic acid | HMDB | Diloxanide | MeSH |
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Chemical Formula | C14H11Cl2NO4 |
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Average Molecular Weight | 328.147 |
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Monoisotopic Molecular Weight | 327.006513259 |
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IUPAC Name | 4-(2,2-dichloro-N-methylacetamido)phenyl furan-2-carboxylate |
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Traditional Name | diloxanide |
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CAS Registry Number | 3736-81-0 |
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SMILES | CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1 |
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InChI Identifier | InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 |
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InChI Key | BDYYDXJSHYEDGB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Furoic acid ester
- Anilide
- Furoic acid or derivatives
- Phenoxy compound
- Monocyclic benzene moiety
- Furan
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Carboxamide group
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxide
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Organic oxygen compound
- Alkyl halide
- Organopnictogen compound
- Alkyl chloride
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | Solid |
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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 | Experimental Collision Cross Sections |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - Diloxanide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9210000000-155781bb2d496f2f73d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diloxanide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Diloxanide 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 - Diloxanide , positive-QTOF | splash10-0002-9321100000-2db11dd84428f82ca90e | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 10V, Positive-QTOF | splash10-004i-0329000000-1262050a3c668ecb16dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 20V, Positive-QTOF | splash10-00or-0759000000-713dc68946d3510d857a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 40V, Positive-QTOF | splash10-0229-0900000000-e8be416029e730eec9b0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 10V, Negative-QTOF | splash10-004i-0019000000-cebc6857c99a38b12002 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 20V, Negative-QTOF | splash10-00or-0479000000-1fd0103d81f6101d6ccf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 40V, Negative-QTOF | splash10-00dl-4910000000-8e2db9b32afa86e51d0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 10V, Positive-QTOF | splash10-004i-0009000000-b367b5d264a721a31829 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 20V, Positive-QTOF | splash10-004i-1029000000-970964c4b48692161e11 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 40V, Positive-QTOF | splash10-006t-6921000000-06fe5bc95cea9426f994 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 10V, Negative-QTOF | splash10-004i-0009000000-341d0e7a1b163c73a23a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 20V, Negative-QTOF | splash10-01ea-5496000000-ab18fdf2aed6acb29d76 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Diloxanide 40V, Negative-QTOF | splash10-00e9-5930000000-9c89cb45f3d811d650fc | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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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 | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB08792 | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Taking drug identified by DrugBank entry DB08792 | | 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 | DBSALT001813 |
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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 | 18400 |
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KEGG Compound ID | C07637 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Diloxanide |
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METLIN ID | Not Available |
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PubChem Compound | 19529 |
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PDB ID | Not Available |
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ChEBI ID | 4601 |
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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 | - McAuley JB, Herwaldt BL, Stokes SL, Becher JA, Roberts JM, Michelson MK, Juranek DD: Diloxanide furoate for treating asymptomatic Entamoeba histolytica cyst passers: 14 years' experience in the United States. Clin Infect Dis. 1992 Sep;15(3):464-8. [PubMed:1520794 ]
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