| Pubchem ID | 72 |
|---|---|
| CAS | 99-50-3 |
| IUPAC name | 3,4-dihydroxybenzoic acid |
| Synonyms | 4-Carboxy-1,2-dihydroxybenzene|Protocatehuic acid|protocatechuate|Benzoic acid, 3,4-dihydroxy-|4,5-Dihydroxybenzoic acid|3,4-Dihydroxybenzoicacid|3, 4-Dihydroxybenzoic acid|1ykp|3,4-dihydroxybenzoic acid (protocatechuic acid)|Protocatechuic acid polymer|Catechol-4-carboxylic Acid |
| Categories | Flavor enhancer |
| SMILES | C1=CC(=C(C=C1C(=O)O)O)O |
| InCheykey | InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 154.121 | 3 | 4 | 1 | 77.8 |
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 | 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 |