| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:34:01 UTC |
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| Update Date | 2016-11-09 01:15:52 UTC |
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| Accession Number | CHEM018825 |
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| Identification |
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| Common Name | Orbifloxacin |
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| Class | Small Molecule |
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| Description | Orbifloxacin is a fluoroquinolone antibiotic. It is marketed by Schering-Plough Animal Health and approved for certain infections in dogs. |
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| Contaminant Sources | - 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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| Orbax | Kegg | | 1-Cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate | Generator | | Orbifloxacin | MeSH |
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| Chemical Formula | C19H20F3N3O3 |
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| Average Molecular Mass | 395.382 g/mol |
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| Monoisotopic Mass | 395.146 g/mol |
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| CAS Registry Number | 113617-63-3 |
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| IUPAC Name | 1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
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| Traditional Name | orbifloxacin |
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| SMILES | [H][C@]1(C)CN(C[C@@]([H])(C)N1)C1=C(F)C(F)=C2C(=O)C(=CN(C3CC3)C2=C1F)C(O)=O |
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| InChI Identifier | InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+ |
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| InChI Key | QIPQASLPWJVQMH-DTORHVGOSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Quinoline carboxylic acids |
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| Direct Parent | Quinoline carboxylic acids |
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| Alternative Parents | |
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| Substituents | - Quinoline-3-carboxylic acid
- Fluoroquinolone
- N-arylpiperazine
- Aminoquinoline
- Haloquinoline
- Dihydroquinolone
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Benzenoid
- Aryl fluoride
- Pyridine
- Aryl halide
- Piperazine
- 1,4-diazinane
- Vinylogous amide
- Vinylogous halide
- Heteroaromatic compound
- Tertiary amine
- Amino acid
- Amino acid or derivatives
- Azacycle
- Secondary amine
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Amine
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0009000000-ebc19b57c5552dd8b145 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f96-6009000000-94d0a03f78042e9b8732 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9073000000-26942e5c017d1207e31b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-0009000000-e93c701b6e7358479471 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ue9-0109000000-4d09618a3bade65a8d4e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9128000000-5ef4caa348f2105190d6 | 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 | DB11443 |
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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 | Orbifloxacin |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 60605 |
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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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