| Pubchem ID | 62425 |
|---|---|
| CAS | 2090-05-3 |
| IUPAC name | calcium;dibenzoate |
| Synonyms | Calcium dibenzoate|Benzoic acid, calcium salt |
| Categories | Antimicrobial agent |
| SMILES | C1=CC=C(C=C1)C(=O)[O-].C1=CC=C(C=C1)C(=O)[O-].[Ca+2] |
| InCheykey | InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2 |
| Natural | nan |
| E No. | E213 |
| GHS Siginal | Warning |
| ADI Value | 0-5 mg/kg bw |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 282.308 | 0 | 4 | 0 | 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 | Optimal Solubility | Binder | Low | Non - Inhibitor | Toxic |
Toxicity Predicted Parameters
| Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Irritancy | Skin Sensitization | Ocular Irritancy | Aerobic Biodegradability |
|---|---|---|---|---|---|---|
| Non-Carcinogen | Non-Toxic | Non-Mutagen | Irritant | Irritant | Irritant | Non-Degradable |