| Pubchem ID | 243 |
|---|---|
| CAS | 65-85-0 |
| IUPAC name | benzoic acid |
| Synonyms | Dracylic acid|benzenecarboxylic acid|Carboxybenzene|Benzeneformic acid|phenylformic acid|Phenylcarboxylic acid|Benzenemethanoic acid|Retardex |
| Categories | Antimicrobial agent |
| SMILES | C1=CC=C(C=C1)C(=O)O |
| InCheykey | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| Natural | YES |
| E No. | E210 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 122.123 | 1 | 2 | 1 | 37.3 |
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 | Binder | Medium | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Degradable |