| Pubchem ID | 7896 |
|---|---|
| CAS | 107-88-0 |
| IUPAC name | butane-1,3-diol |
| Synonyms | - |
| Categories | Flavor enhancer |
| SMILES | CC(CCO)O |
| InCheykey | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 |
| Natural | YES |
| E No. | - |
| GHS Siginal | Warning |
| ADI Value | 0-4 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 90.122 | 2 | 2 | 2 | 40.5 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Moderate Absorption | Too Soluble | Weaker / Non binder | Low | Non - Inhibitor | 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 |