Identification
| Names | 4-Hydroxybenzoic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Hydroxybenzoic acids |
| Synonyms | p-Hydroxybenzoic acid |
| Chemical Formula | C7H6O3 |
| Aglycones | 4-Hydroxybenzoic acid |
| PubChem ID | 135 |
| CAS ID | 99-96-7 |
| ChEBI ID | 30763 |
| SMILES | OC(=O)C1=CC=C(O)C=C1 |
4-Hydroxybenzoic 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 |
|---|---|---|---|---|---|---|---|
| 138.12 | 2 | 3 | 57.53 | 1.37 | 10 | 1 | 119.06 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.217 | 58.931 | 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 | Equivocal | No Hit |
| TOPKAT | Non - Carcinogen | Non-Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.