| Pubchem ID | 61253 |
|---|---|
| CAS | 1034-01-1 |
| IUPAC name | octyl 3,4,5-trihydroxybenzoate |
| Synonyms | Octyl 3,4,5-trihydroxybenzoate|n-Octyl gallate|Progallin O|n-Octylgallate|Gallic acid n-octyl ester|Gallic acid octyl ester|Gallic acid, octyl ester |
| Categories | Antioxidant |
| SMILES | CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O |
| InCheykey | InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3 |
| Natural | nan |
| E No. | E311 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 282.336 | 3 | 5 | 9 | 87.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Slightly Soluble | Weaker / Non binder | Medium | 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 | Irritant | Irritant | Non-Irritant | Degradable |