| Pubchem ID | 7849383 |
|---|---|
| CAS | 9005-32-7 |
| IUPAC name | [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate |
| Synonyms | - |
| Categories | Emulsifier |
| SMILES | CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)CC=C)C |
| InCheykey | InChI=1S/C20H23NO5S/c1-6-9-21-14(3)10-18(15(21)4)19(22)12-26-20(23)17-11-16(27(5,24)25)8-7-13(17)2/h6-8,10-11H,1,9,12H2,2-5H3 |
| Natural | YES |
| E No. | E400 |
| GHS Siginal | - |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 389.466 | 0 | 5 | 8 | 90.8 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | Medium | 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 | Non-Irritant | Irritant | Non-Irritant | Degradable |