| Pubchem ID | 21908873 |
|---|---|
| CAS | 68131-04-4 |
| IUPAC name | disodium;bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate |
| Synonyms | - |
| Categories | Boiler water additive |
| SMILES | C1C2C=CC1C(C2C(=O)[O-])C(=O)[O-].[Na+].[Na+] |
| InCheykey | InChI=1S/C9H10O4.2Na/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13;;/h1-2,4-7H,3H2,(H,10,11)(H,12,13);;/q;2*+1/p-2 |
| 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 |
|---|---|---|---|---|
| 226.139 | 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 |
|---|---|---|---|---|---|
| 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 | Non-Degradable |