SUCRALOSE (CHEM007585)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:27:45 UTC
Update Date2026-05-14 19:47:42 UTC
Accession NumberCHEM007585
Identification
Common NameSUCRALOSE
ClassSmall Molecule
DescriptionA 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.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • Suspected Compounds
  • Suspected Compounds - Waste Water
  • Suspected Compounds – Schymanski Project
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TrichlorosucroseChEBI
SucraloseMeSH
TrichlorogalactosucroseMeSH
1',4',6'-trichloro-1',4,6'-TrideoxygalactosucroseMeSH
1,6-dichloro-1,6-Dideoxy-beta-D-fructofuranosyl-4-chloro-4-deoxy-alpha-D-galactopyranosideMeSH
SplendaMeSH
trichlorogalacto-SucroseMeSH
Chemical FormulaC12H19Cl3O8
Average Molecular Mass397.630 g/mol
Monoisotopic Mass396.015 g/mol
CAS Registry Number56038-13-2
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
Traditional Namesplenda
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
InChI IdentifierInChI=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
InChI KeyBAQAVOSOZGMPRM-QBMZZYIRSA-N
Chemical Taxonomy
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentC-glycosyl compounds
Alternative Parents
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
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility12.9 g/LALOGPS
logP-0.39ALOGPS
logP-0.47ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area128.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.93 m³·mol⁻¹ChemAxon
Polarizability34.88 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-1960000000-46f30cb5a3504a61d9c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0910000000-32d89dbf07cceddf6025Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dj-4900000000-fc2bfed4ba45d11e2512Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i1-5972000000-eb3dcf2cd7145de70a3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r2-0920000000-4dacca56933cff2a3203Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-6910000000-25e0a289e050c45af4d3Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
StatusValueUnitSample LocationReference
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSucralose
Chemspider IDNot Available
ChEBI ID32159
PubChem Compound ID71485
Kegg Compound IDC12285
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24687789
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25236212