| Pubchem ID | 11118 |
|---|---|
| CAS | 553-79-7 |
| IUPAC name | 5-nitro-2-propoxyaniline |
| Synonyms | 5-Nitro-2-propoxyaniline|Ultrasuess|Ultrasweet|Ultrasuss|Aros X |
| Categories | Sweetener |
| SMILES | CCCOC1=C(C=C(C=C1)[N+](=O)[O-])N |
| InCheykey | InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3 |
| 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 |
|---|---|---|---|---|
| 196.206 | 1 | 4 | 3 | 81.1 |
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 | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Non-Toxic | Mutagen | Non-Irritant | Non-Irritant | Irritant | Non-Degradable |