| Pubchem ID | 24197 |
|---|---|
| CAS | 7554-12-3 |
| IUPAC name | diethyl 2-hydroxybutanedioate |
| Synonyms | Diethyl 2-hydroxysuccinate|Diethyl dl-malate|Diethyl hydroxybutanedioate|Ethyl malate|diethyl 2-hydroxybutanedioate|Diethyl L-malate|Ethyl dl-malate|1,4-diethyl 2-hydroxybutanedioate |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)CC(C(=O)OCC)O |
| InCheykey | InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 190.195 | 1 | 5 | 7 | 72.8 |
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 | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Non-Irritant | Degradable |