| Pubchem ID | 133124898 |
|---|---|
| CAS | 12698-40-7 |
| IUPAC name | calcium;sodium;(2R,3R,4R,5R,6S)-6-[(2S,3R,4S,5R,6S)-2-carboxylato-6-[(2S,3R,4S,5R,6S)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Synonyms | - |
| Categories | Emulsifier |
| SMILES | C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)[O-])OC3C(C(C(OC3C(=O)[O-])O)O)O)O)O)C(=O)[O-])O)O.[Na+].[Ca+2] |
| InCheykey | InChI=1S/C18H26O19.Ca.Na/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29;;/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31);;/q;+2;+1/p-3/t1-,2- ,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,16+,17+,18+;;/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 |
|---|---|---|---|---|
| 606.431 | 8 | 19 | 4 | 328.0 |
ADME Predicted Parameters
| Human Intestinal Absorption | Aqueous Solubility Level | Plasma Protein Binding Level | Blood Brain Barrier Penetration | CYP2DE Binding Level | Hepatotoxicity Level |
|---|---|---|---|---|---|
| Very Low Absorption | Too Soluble | 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 | Irritant | Irritant | Degradable |