| Pubchem ID | 7969 |
|---|---|
| CAS | 108-98-5 |
| IUPAC name | benzenethiol |
| Synonyms | Mercaptobenzene|Phenyl mercaptan|Phenylthiol|Phenylmercaptan|Thiofenol |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)S |
| InCheykey | InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H |
| Natural | YES |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 110.174 | 1 | 1 | 0 | 1.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Slightly Soluble | Binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Mutagen | Irritant | Irritant | Irritant | Non-Degradable |