| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:08:55 UTC |
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| Update Date | 2016-11-09 01:15:46 UTC |
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| Accession Number | CHEM018309 |
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| Identification |
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| Common Name | Ornidazole |
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| Class | Small Molecule |
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| Description | Ornidazole has been used in trials studying the prevention of Elective Colorectal Surgery. |
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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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| Tiberal | MeSH | | 1-(2-Hydroxy-3-chloropropyl)-2-methyl-5-nitroimidazole | ChEBI | | 1-(3-chloro-2-Hydroxypropyl)-2-methyl-5-nitroimidazole | ChEBI | | alpha-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol | ChEBI | | alpha-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol | ChEBI | | Ornidazol | ChEBI | | Ornidazolum | ChEBI | | ro 7-0207 | ChEBI | | a-(Chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol | Generator | | α-(chlormethyl)-2-methyl-5-nitro-imidazol-1-aethanol | Generator | | a-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol | Generator | | α-(chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol | Generator | | Ornidazole | MeSH |
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| Chemical Formula | C7H10ClN3O3 |
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| Average Molecular Mass | 219.630 g/mol |
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| Monoisotopic Mass | 219.041 g/mol |
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| CAS Registry Number | 16773-42-5 |
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| IUPAC Name | 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol |
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| Traditional Name | madelen |
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| SMILES | CC1=NC=C(N1CC(O)CCl)N(=O)=O |
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| InChI Identifier | InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3 |
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| InChI Key | IPWKIXLWTCNBKN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azoles |
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| Sub Class | Imidazoles |
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| Direct Parent | Nitroimidazoles |
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| Alternative Parents | |
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| Substituents | - 1,2,5-trisubstituted-imidazole
- Nitroaromatic compound
- Nitroimidazole
- Trisubstituted imidazole
- N-substituted imidazole
- Heteroaromatic compound
- Chlorohydrin
- Halohydrin
- C-nitro compound
- Secondary alcohol
- Organic nitro compound
- Allyl-type 1,3-dipolar organic compound
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organooxygen compound
- Organohalogen compound
- Organopnictogen compound
- Alkyl chloride
- Organic oxygen compound
- Alcohol
- Organic nitrogen compound
- Alkyl halide
- Organic oxide
- Organic zwitterion
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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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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| LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-qTof , Positive | splash10-004i-3911000000-5b4872e026a447ba42bd | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00fr-0590000000-51e17e00bdee7b7e70f6 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-00fr-1590000000-10d4a11d06fa5ff22012 | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-004i-3911000000-5b4872e026a447ba42bd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0090000000-fe43bab832f5c5f00d08 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0940000000-bf0110df83d86673d2ae | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05po-7900000000-2d1c03324b8c7cfc3e4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-7a2c1637dab6872fd465 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01dl-9740000000-10d11e586f5ff12cabcc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-4b5936f742c4bd5ffab2 | 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 | DB13026 |
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| HMDB ID | Not Available |
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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 | Ornidazole |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 28061 |
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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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