| Pubchem ID | 6506 |
|---|---|
| CAS | 77-93-0 |
| IUPAC name | triethyl 2-hydroxypropane-1,2,3-tricarboxylate |
| Synonyms | Ethyl citrate|Citroflex 2|Eudraflex|Hydragen CAT|Citric acid, triethyl ester|Triethylcitrate|Triaethylcitrat|1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester|Citric Acid Triethyl Ester |
| Categories | Flavor enhancer |
| SMILES | CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O |
| InCheykey | InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 |
| Natural | YES |
| E No. | E1505 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 276.285 | 1 | 7 | 11 | 99.1 |
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 | Binder | Low | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Non-Irritant | Non-Irritant | Degradable |