| Pubchem ID | 8468 |
|---|---|
| CAS | 121-34-6 |
| IUPAC name | 4-hydroxy-3-methoxybenzoic acid |
| Synonyms | Acide vanillique|Benzoic acid, 4-hydroxy-3-methoxy-|p-Vanillic acid|3-Methoxy-4-hydroxybenzoic acid|Vanillate|m-Anisic acid, 4-hydroxy-|Protocatechuic acid, 3-methyl ester |
| Categories | Flavor enhancer |
| SMILES | COC1=C(C=CC(=C1)C(=O)O)O |
| InCheykey | InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) |
| 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 |
|---|---|---|---|---|
| 168.148 | 2 | 4 | 2 | 66.8 |
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 | Irritant | Irritant | Degradable |