| Pubchem ID | 682590 |
|---|---|
| CAS | 23550-40-5 |
| IUPAC name | (5Z)-2-(1,3-dithian-2-ylidene)-5-[(4-methoxyphenyl)methylidene]cyclopentan-1-one |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | COC1=CC=C(C=C1)C=C2CCC(=C3SCCCS3)C2=O |
| InCheykey | InChI=1S/C17H18O2S2/c1-19-14-6-3-12(4-7-14)11-13-5-8-15(16(13)18)17-20-9-2-10-21-17/h3-4,6-7,11H,2,5,8-10H2,1H3/b13-11- |
| 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 |
|---|---|---|---|---|
| 318.449 | 0 | 4 | 2 | 76.9 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | Very High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |