| Pubchem ID | 16212863 |
|---|---|
| CAS | 9038-95-3 |
| IUPAC name | butan-1-ol;ethane-1,2-diol;propane-1,2-diol |
| Synonyms | - |
| Categories | Boiler water additive |
| SMILES | CCCCO.CC(CO)O.C(CO)O |
| InCheykey | InChI=1S/C4H10O.C3H8O2.C2H6O2/c1-2-3-4-5;1-3(5)2-4;3-1-2-4/h5H,2-4H2,1H3;3-5H,2H2,1H3;3-4H,1-2H2 |
| Natural | nan |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 212.286 | 5 | 5 | 4 | 101.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Optimal Solubility | Weaker / Non binder | Medium | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Toxic | Non-Mutagen | Irritant | Non-Irritant | Irritant | Degradable |