| Pubchem ID | 24765 |
|---|---|
| CAS | 9007-13-0 |
| IUPAC name | calcium;(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate |
| Synonyms | Calcium rosinate|Calcium abietate, technical|Rosin calcium salt |
| Categories | Not Categorized |
| SMILES | CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[Ca+2] |
| InCheykey | InChI=1S/2C20H30O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./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 |
|---|---|---|---|---|
| 642.978 | 0 | 4 | 2 | 80.3 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Good Absorption | Low Solubility | Binder | High | Non - Inhibitor | Non Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Carcinogen | Toxic | Non-Mutagen | Irritant | Irritant | Non-Irritant | Degradable |