Disodium edetate dihydrate
| Common Name: |
Disodium edetate dihydrate |
| IUPAC Name: |
disodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;dihydrate |
| Molecular Formula: |
C10H18N2Na2O10 |
| SMILES: |
C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].O.O.[Na+].[Na+] |
| Inchi: |
1S/C10H16N2O8.2Na.2H2O/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);;;2*1H2/q;2*+1;;/p-2 |
| Inchi Key: |
OVBJJZOQPCKUOR-UHFFFAOYSA-L |
| Cas No: |
6381-92-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
324.42 |
| Mass (g/mol) |
372.076 |
| Molar Refractivity |
99.73 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
45.59 |
| Hetero Atoms |
|
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
10 |
| Melting Point (°C) |
248 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.45 |
| LogP |
|
| iLOGP |
3.46 |
| XLOGP3 |
2.88 |
| WLOGP |
2.47 |
| MLOGP |
2.23 |
| ESOL Log S |
-3.71 |
| ESOL Solubility (mg/ml) |
0.063 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.50 |
| Ali Solubility (mg/ml) |
0.1 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.31 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.23 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
-0.203 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.56 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
