Identification
| Names | Vanillic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Methoxybenzoic acids |
| Synonyms | 4-Hydroxy-3-methoxybenzoic acid ; p-Vanillic acid |
| Chemical Formula | C8H8O4 |
| Aglycones | Vanillic acid |
| PubChem ID | 8468 |
| CAS ID | 121-34-6 |
| ChEBI ID | 30816 |
| SMILES | COC1=C(O)C=CC(=C1)C(O)=O |
Vanillic acid
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 168.15 | 2 | 4 | 66.76 | 1.19 | 12 | 2 | 144.61 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.201 | 67.861 | Good | Non - Binder | Low | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | None | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.