| Pubchem ID | 23642 |
|---|---|
| CAS | 7217-59-6 |
| IUPAC name | 2-methoxybenzenethiol |
| Synonyms | 2-Methoxybenzenethiol|2-Methoxythiophenol|Thioguaiacol|Benzenethiol, 2-methoxy-|2-Mercaptoanisole|o-Methoxythiophenol|o-Methoxybenzenethiol |
| Categories | Flavor enhancer |
| SMILES | COC1=CC=CC=C1S |
| InCheykey | InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3 |
| Natural | nan |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 140.2 | 1 | 2 | 1 | 10.2 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good 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 | Non-Irritant | Irritant | Irritant | Non-Degradable |