SUCRALOSE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | SUCRALOSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 56038-13-2 |
| Regnum |
172.831 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71485 |
| 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 |
| InChI | 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 |
| InChI Key | BAQAVOSOZGMPRM-QBMZZYIRSA-N |
| Canonical SMILES | C(C1C(C(C(C(O1)OC2(C(C(C(O2)CCl)O)O)CCl)O)O)Cl)O |
| Molecular Formula | C12H19Cl3O8 |
| Wikipedia | sucralose |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 397.626 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Complexity | 405.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w P A A G A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g I A C A A A C B e w g E M A C A A A B g A A A A A A A A A A A A A A A A A A A A A A A w A R E A I B A A A i Q A A F A A A H A A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 129.0 |
| Monoisotopic Mass | 396.015 |
| Exact Mass | 396.015 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9216 |
| Human Intestinal Absorption | HIA- | 0.7204 |
| Caco-2 Permeability | Caco2- | 0.7622 |
| P-glycoprotein Substrate | Non-substrate | 0.6626 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8819 |
| Non-inhibitor | 0.9381 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8002 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8061 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8902 |
| CYP450 2D6 Substrate | Non-substrate | 0.8374 |
| CYP450 3A4 Substrate | Non-substrate | 0.6357 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8164 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8819 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8865 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7114 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9491 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8360 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9473 |
| Non-inhibitor | 0.8618 | |
| AMES Toxicity | Non AMES toxic | 0.7257 |
| Carcinogens | Non-carcinogens | 0.9244 |
| Fish Toxicity | High FHMT | 0.5970 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9629 |
| Honey Bee Toxicity | High HBT | 0.6873 |
| Biodegradation | Not ready biodegradable | 0.9769 |
| Acute Oral Toxicity | III | 0.4614 |
| Carcinogenicity (Three-class) | Non-required | 0.5296 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4586 | LogS |
| Caco-2 Permeability | -0.1389 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9394 | LD50, mol/kg |
| Fish Toxicity | 1.6975 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2125 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Glycosyl compounds |
| Direct Parent | C-glycosyl compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| 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 |
| Description | This compound 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. |
From ClassyFire