| Pubchem ID | 6144 |
|---|---|
| CAS | 64-02-8 |
| IUPAC name | tetrasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate |
| Synonyms | Sodium edetate|Edetate sodium|EDTA tetrasodium|Ethylenediaminetetraacetic acid tetrasodium salt|Sequestrene |
| Categories | Boiler water additive |
| SMILES | C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+] |
| InCheykey | InChI=1S/C10H16N2O8.4Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;/q;4*+1/p-4 |
| Natural | nan |
| E No. | - |
| GHS Siginal | Danger |
| ADI Value | - |
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Rotatable bonds | Topological Polor Surface Area |
|---|---|---|---|---|
| 380.171 | 0 | 10 | 7 | 167.0 |
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 | Inhibitor | 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 |