| Pubchem ID | 123134056 |
|---|---|
| CAS | 4418-26-2 |
| IUPAC name | 3-acetyl-4-hydroxy-6-methylpyran-2-one;sodium |
| Synonyms | Dehydroacetic acid sodium salt|2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid I -lactone sodium salt|Sodium Dehydroacetic Acid |
| Categories | Color |
| SMILES | CC1=CC(=C(C(=O)O1)C(=O)C)O.[Na] |
| InCheykey | InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3; |
| Natural | nan |
| E No. | E266 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 191.138 | 1 | 4 | 1 | 63.6 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |