| Pubchem ID | 7519 |
|---|---|
| CAS | 100-66-3 |
| IUPAC name | anisole |
| Synonyms | Methoxybenzene|Methyl phenyl ether|Benzene, methoxy-|Anisol|Phenyl methyl ether|Phenoxymethane|Anizol|Phenol methyl ether|Methoxy-Benzene|4-methoxybenzene|Benzene, methoxy |
| Categories | Flavor enhancer |
| SMILES | COC1=CC=CC=C1 |
| InCheykey | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 108.14 | 0 | 1 | 1 | 9.2 |
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 |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Degradable |