| Pubchem ID | 5590 |
|---|---|
| CAS | 2315-67-5 |
| IUPAC name | 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol |
| Synonyms | Octoxynol-1|Octoxinol|Octoxynol|Triton X|Octoxynol-3|Preceptin|Triton x-45|Triton X 45|Octoxynol-9|Triton X 100|Hydrol SW|Triton X 305|Alfenol 9|Alfenol 3|Neutronyx 605|Marlophen 820|Octoxinolum |
| Categories | Preservative |
| SMILES | CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO |
| InCheykey | InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 |
| 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 |
|---|---|---|---|---|
| 250.382 | 1 | 2 | 6 | 29.5 |
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 | Binder | High | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Non-Irritant | Irritant | Irritant | Non-Degradable |