| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:27:45 UTC |
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| Update Date | 2016-10-28 10:04:43 UTC |
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| Accession Number | CHEM007585 |
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| Identification |
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| Common Name | SUCRALOSE |
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| Class | Small Molecule |
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| Description | A disaccharide derivative consisting of 4-chloro-4-deoxy-alpha-D-galactopyranose and 1,6-dichloro-1,6-dideoxy-beta-D-fructofuranose units linked by a glycosidic bond. |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- STOFF IDENT Compounds
- Suspected Compounds
- Suspected Compounds - Waste Water
- Suspected Compounds – Schymanski Project
- 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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| Trichlorosucrose | ChEBI | | Sucralose | MeSH | | Trichlorogalactosucrose | MeSH | | 1',4',6'-trichloro-1',4,6'-Trideoxygalactosucrose | MeSH | | 1,6-dichloro-1,6-Dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-alpha-D-galactopyranoside | MeSH | | Splenda | MeSH | | trichlorogalacto-Sucrose | MeSH |
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| Chemical Formula | C12H19Cl3O8 |
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| Average Molecular Mass | 397.630 g/mol |
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| Monoisotopic Mass | 396.015 g/mol |
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| CAS Registry Number | 56038-13-2 |
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| IUPAC Name | (2R,3R,4R,5R,6R)-2-{[(2R,3S,4S,5S)-2,5-bis(chloromethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-5-chloro-6-(hydroxymethyl)oxane-3,4-diol |
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| Traditional Name | splenda |
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| SMILES | [H][C@]1(CCl)O[C@@](CCl)(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(Cl)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1 |
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| InChI Key | BAQAVOSOZGMPRM-QBMZZYIRSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | C-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - C-glycosyl compound
- Ketal
- Oxane
- Monosaccharide
- Tetrahydrofuran
- Secondary alcohol
- Chlorohydrin
- Halohydrin
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organohalogen compound
- Organochloride
- Primary alcohol
- Alkyl halide
- Alkyl chloride
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014j-1960000000-46f30cb5a3504a61d9c2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0910000000-32d89dbf07cceddf6025 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-4900000000-fc2bfed4ba45d11e2512 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-08i1-5972000000-eb3dcf2cd7145de70a3d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01r2-0920000000-4dacca56933cff2a3203 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-6910000000-25e0a289e050c45af4d3 | 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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| | Status | Value | Unit | Sample Location | Reference |
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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 | Sucralose |
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| Chemspider ID | Not Available |
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| ChEBI ID | 32159 |
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| PubChem Compound ID | 71485 |
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| Kegg Compound ID | C12285 |
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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 | |
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