| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:45:23 UTC |
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| Update Date | 2016-11-09 01:16:07 UTC |
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| Accession Number | CHEM020067 |
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| Identification |
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| Common Name | Sitafloxacin |
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| Class | Small Molecule |
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| Description | Not Available |
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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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| 7-[(7R)-7-Amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2R)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate | Generator |
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| Chemical Formula | C19H18ClF2N3O3 |
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| Average Molecular Mass | 409.820 g/mol |
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| Monoisotopic Mass | 409.100 g/mol |
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| CAS Registry Number | 127254-12-0 |
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| IUPAC Name | 7-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2R)-2-fluorocyclopropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid |
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| Traditional Name | 7-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid |
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| SMILES | [H][C@@]1(F)CC1([H])N1C=C(C(O)=O)C(=O)C2=CC(F)=C(N3C[C@]([H])(N)C4(CC4)C3)C(Cl)=C12 |
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| InChI Identifier | InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m1/s1 |
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| InChI Key | PNUZDKCDAWUEGK-VBUNGHGYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Diphenylmethanes |
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| Direct Parent | Diphenylmethanes |
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| Alternative Parents | |
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| Substituents | - Diphenylmethane
- Benzylether
- Phenylpropane
- Aralkylamine
- 1,2-aminoalcohol
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Ether
- Dialkyl ether
- Aromatic alcohol
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Alcohol
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-01ox-0009400000-e1b66305af10165d709c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01oy-4009100000-0687f2f1b94ac42c6e52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc9-9010000000-2270f5c9989494d44821 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08fr-0009400000-de577889d4204619d674 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0109000000-ffcb217737849d240491 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02tc-3019000000-2c72b5c20b6e79a21c96 | 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 | Not Available |
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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 | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 44341259 |
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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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