| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:15:33 UTC |
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| Update Date | 2016-11-09 01:15:48 UTC |
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| Accession Number | CHEM018444 |
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| Identification |
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| Common Name | Oxibendazole |
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| Class | Small Molecule |
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| Description | Oxibendazole is a polymerase inhibitor in phase III trials for the treatment of helminth intestinal infections. |
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| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Anthelcide eq | Kegg | | Methyl 5-N-propoxy-2-benzimidazolecarbamate | MeSH | | N-(6-Propoxy-1H-1,3-benzodiazol-2-yl)methoxycarboximidate | Generator |
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| Chemical Formula | C12H15N3O3 |
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| Average Molecular Mass | 249.266 g/mol |
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| Monoisotopic Mass | 249.111 g/mol |
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| CAS Registry Number | 20559-55-1 |
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| IUPAC Name | methyl N-(6-propoxy-1H-1,3-benzodiazol-2-yl)carbamate |
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| Traditional Name | oxibendazole |
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| SMILES | CCCOC1=CC2=C(C=C1)N=C(NC(=O)OC)N2 |
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| InChI Identifier | InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) |
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| InChI Key | RAOCRURYZCVHMG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2-benzimidazolylcarbamic acid esters. These are aromatic heteropolycyclic compounds that contain a carbamic acid ester group, which is N-linked to the C2-atom of a benzimidazole moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzimidazoles |
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| Sub Class | 2-benzimidazolylcarbamic acid esters |
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| Direct Parent | 2-benzimidazolylcarbamic acid esters |
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| Alternative Parents | |
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| Substituents | - 2-benzimidazolylcarbamic acid ester
- Alkyl aryl ether
- Benzenoid
- Azole
- Imidazole
- Carbamic acid ester
- Heteroaromatic compound
- Carbonic acid derivative
- Ether
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2940000000-07d46bca293b8e14042c | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-0gdi-2790000000-36a8e52bd89d68997bca | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f7c-2960000000-62893114d2c82c3730e6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-5940000000-e073ecbf859858ea3bfb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-5900000000-a444e0e076bef3fdd0b0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066s-3390000000-d96cf5f3af31cd18e658 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0avj-3890000000-22752ed9ccb016bf9d8b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006t-1900000000-a7952acd2dcb6b70ebf6 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB04910 |
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| HMDB ID | HMDB0255983 |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Oxibendazole |
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| Chemspider ID | 4461 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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