| Pubchem ID | 172720 |
|---|---|
| CAS | 50854-94-9 |
| IUPAC name | 2-undecylbenzenesulfonic acid |
| Synonyms | - |
| Categories | Preservative |
| SMILES | CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O |
| InCheykey | InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15-17(16)21(18,19)20/h11-12,14-15H,2-10,13H2,1H3,(H,18,19,20) |
| 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 |
|---|---|---|---|---|
| 312.468 | 1 | 3 | 11 | 62.8 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Low Solubility | Binder | Undefined | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |