| Pubchem ID | 22833389 |
|---|---|
| CAS | 9005-67-8 |
| IUPAC name | [(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate |
| Synonyms | - |
| Categories | Boiler water additive |
| SMILES | CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)O |
| InCheykey | InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1 |
| 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 |
|---|---|---|---|---|
| 434.57 | 3 | 8 | 20 | 115.0 |
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 | Undefined | 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 | Non-Irritant | Degradable |