| Pubchem ID | 996 |
|---|---|
| CAS | 108-95-2 |
| IUPAC name | phenol |
| Synonyms | Carbolic acid|Hydroxybenzene|Phenic acid|Oxybenzene|Phenylic acid|Benzenol|Monophenol|Phenyl hydrate|Phenylic alcohol |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C(C=C1)O |
| InCheykey | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
| Natural | YES |
| E No. | - |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 94.113 | 1 | 1 | 0 | 20.2 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | High | 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 | Irritant | Non-Irritant | Irritant | Non-Degradable |