| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:57:08 UTC |
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| Update Date | 2016-11-09 01:23:18 UTC |
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| Accession Number | CHEM045223 |
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| Identification |
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| Common Name | taurolidine |
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| Class | Small Molecule |
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| Description | Taurolidine has been investigated for the prevention of Central Venous Catheter, Home Parenteral Nutrition, and Catheter-Related Infections. |
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| Contaminant Sources | |
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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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| Bis- (1,1-dioxoperhydro-1,2,4-thiadiazinyl-4)methane | MeSH | | Tauroflex | MeSH | | Taurolin | MeSH | | 4,4'-Methylenebis-(tetrahydro-1,2,4-thiadiazine- 1,1-dioxide) | MeSH | | Bis(1,1-dioxo-perhydro-1,2,4-thiadiazinyl-4)methane | MeSH | | Tauroline | MeSH |
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| Chemical Formula | C7H16N4O4S2 |
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| Average Molecular Mass | 284.350 g/mol |
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| Monoisotopic Mass | 284.061 g/mol |
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| CAS Registry Number | 19388-87-5 |
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| IUPAC Name | 4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione |
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| Traditional Name | 4-[(1,1-dioxo-1lambda6,2,4-thiadiazinan-4-yl)methyl]-1lambda6,2,4-thiadiazinane-1,1-dione |
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| SMILES | O=S1(=O)CCN(CN2CCS(=O)(=O)NC2)CN1 |
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| InChI Identifier | InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2 |
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| InChI Key | AJKIRUJIDFJUKJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thiadiazinanes. These are organic heterocyclic compounds containing a six-membered saturated heterocycle with two nitrogen, one sulfur, and three carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thiadiazinanes |
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| Sub Class | Not Available |
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| Direct Parent | Thiadiazinanes |
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| Alternative Parents | |
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| Substituents | - Thiadiazinane
- Organosulfonic acid amide
- Organic sulfonic acid amide
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Azacycle
- Aminal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0a6u-8940000000-7b75be2f3e66c75e7051 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1190000000-9261932b0598a6eb5c7a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bvu-3960000000-ca2b0ea586790939b145 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a7j-9400000000-24d2cad45842aa4bf094 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9050000000-a65444728117f8968411 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-056r-0950000000-0be64a075f5691e23e32 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9000000000-fb10f45568362c50bab5 | 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 | DB12473 |
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| HMDB ID | HMDB0258744 |
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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 | Taurolidine |
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| Chemspider ID | 27486 |
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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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