| Pubchem ID | 798 |
|---|---|
| CAS | 120-72-9 |
| IUPAC name | 1H-indole |
| Synonyms | 1H-Indole|Indol|2,3-Benzopyrrole|1-Benzazole|Ketole|1-Azaindene|Benzopyrrole|2,3-Benzopyrole |
| Categories | Flavor enhancer |
| SMILES | C1=CC=C2C(=C1)C=CN2 |
| InCheykey | InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H |
| 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 |
|---|---|---|---|---|
| 117.151 | 1 | 0 | 0 | 15.8 |
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 | 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 | Mutagen | Irritant | Non-Irritant | Irritant | Non-Degradable |