| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:25:12 UTC |
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| Update Date | 2016-11-09 01:15:50 UTC |
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| Accession Number | CHEM018650 |
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| Identification |
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| Common Name | Pefloxacin mesylate |
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| Class | Small Molecule |
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| Description | |
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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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| Pefloxacin mesilate | ChEBI | | Pefloxacin methanesulfonate | ChEBI | | Perti | ChEBI | | Pefloxacin mesilic acid | Generator | | Pefloxacin methanesulfonic acid | Generator | | Pefloxacin methanesulphonate | Generator | | Pefloxacin methanesulphonic acid | Generator | | Pefloxacin mesylic acid | Generator | | Pefloxacine mesylic acid | Generator | | Mesylate, pefloxacin | MeSH | | Pefloxacin | MeSH | | Pefloxacin mesylate dihydrate | MeSH | | Mesylate dihydrate, pefloxacin | MeSH | | Pefloxacin, silver | MeSH | | R.B., 2589 | MeSH | | Silver pefloxacin | MeSH | | Abactal | MeSH | | Peflacine | MeSH | | Dihydrate, pefloxacin mesylate | MeSH | | Pefloxacin mesylate | MeSH | | Pefloxacine | MeSH | | 2589 R.B. | MeSH |
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| Chemical Formula | C18H24FN3O6S |
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| Average Molecular Mass | 429.460 g/mol |
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| Monoisotopic Mass | 429.137 g/mol |
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| CAS Registry Number | 70458-95-6 |
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| IUPAC Name | 1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; methanesulfonic acid |
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| Traditional Name | methanesulfonic acid; pefloxacin |
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| SMILES | CS(O)(=O)=O.CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCN(C)CC1 |
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| InChI Identifier | InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4) |
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| InChI Key | HQQSBEDKMRHYME-UHFFFAOYSA-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
- Haloquinoline
- Aminoquinoline
- Dihydroquinolone
- Dihydroquinoline
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- N-methylpiperazine
- N-alkylpiperazine
- Benzenoid
- Aryl fluoride
- Aryl halide
- 1,4-diazinane
- Piperazine
- Pyridine
- Alkanesulfonic acid
- Methanesulfonate
- Heteroaromatic compound
- Vinylogous amide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Amino acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Azacycle
- Monocarboxylic acid or derivatives
- Organosulfur compound
- Hydrocarbon derivative
- Organohalogen compound
- Amine
- Organofluoride
- Organic oxide
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-001i-1289000000-b826dbf440c2c5520c0a | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-001i-1289000000-b826dbf440c2c5520c0a | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-001i-1296000000-1cbd37c7533aac7b306f | Spectrum | | LC-MS/MS | LC-MS/MS Spectrum - , positive | splash10-001i-0592000000-5c7b263a39664567fc64 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0000900000-e9138d84d0797cf01609 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0000900000-e9138d84d0797cf01609 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0000900000-e9138d84d0797cf01609 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000900000-3a5c365e8060fca6a339 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0000900000-3a5c365e8060fca6a339 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-0000900000-3a5c365e8060fca6a339 | 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 | DBSALT002346 |
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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 | Pefloxacin |
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| Chemspider ID | Not Available |
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| ChEBI ID | 50194 |
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| PubChem Compound ID | 119525 |
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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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