Trisodium citrate dihydrate
| Common Name: | Trisodium citrate dihydrate |
| IUPAC Name: | trisodium;2-hydroxypropane-1,2,3-tricarboxylate;dihydrate |
| Molecular Formula: | C6H9Na3O9 |
| SMILES: | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.O.[Na+].[Na+].[Na+] |
| Inchi: | 1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 |
| Inchi Key: | NLJMYIDDQXHKNR-UHFFFAOYSA-K |
| Cas No: | 6132--04-3 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 2 |
|---|
| Veber Violations | 1 |
|---|
| Egan Violations | 1 |
|---|
| Muegge Violations | 2 |
|---|
| Name | Value |
|---|
| Molecular Weight (g/mol) | 294.10 |
|---|
| Mass (g/mol) | 293.994 |
|---|
| Molar Refractivity | 37.74 |
|---|
| Net Charge | |
|---|
| HBD | 3 |
|---|
| HBA | 9 |
|---|
| Rt Bonds | 5 |
|---|
| Rings | |
|---|
| TPSA | 159.08 |
|---|
| Hetero Atoms | |
|---|
| Heavy Atoms | 18 |
|---|
| Aromatic Heavy Atoms | 0 |
|---|
| Melting Point (°C) | 301.00 to 303.00 |
|---|
| Boiling Point (°C@760.00mm Hg) | 308.00 to 309.00 |
|---|
| Vapor Pressure (mmHg@25.00 °C) | 0.000057 |
|---|
| Vapor Density (Air =1) | |
|---|
| Fraction Csp3 | 0.50 |
|---|
| LogP | |
|---|
| iLOGP | -46.92 |
|---|
| XLOGP3 | -2.67 |
|---|
| WLOGP | -5.38 |
|---|
| MLOGP | -3.05 |
|---|
| ESOL Log S | 0.35 |
|---|
| ESOL Solubility (mg/ml) | 656 |
|---|
| ESOL Solubility (mol/l) | 2.23 |
|---|
| ESOL Class: esol_class | Highly soluble |
|---|
| Ali Log S | -0.12 |
|---|
| Ali Solubility (mg/ml) | 222 |
|---|
| Ali Solubility (mol/l) | 0.76 |
|---|
| Ali Class | Very soluble |
|---|
| Silicos-IT LogSw | 1.71 |
|---|
| Silicos-IT Solubility (mg/ml) | 15200 |
|---|
| Silicos-IT Solubility (mol/l) | 51.5 |
|---|
| Silicos-IT Class | Soluble |
|---|
| Name | Value |
|---|
| GI Absorption | Low |
|---|
| BBB Permeable | 0 |
|---|
| PgP Substrate | 1 |
|---|
| Log Kp (cm/s) | -9.99 |
|---|
| Bioavailability Score | 0.55 |
|---|
| Caco2 | 0 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 0.176 |
|---|
| CYP1A2 Inhibitor | 0 |
|---|
| CYP2C19 Inhibitor | 0 |
|---|
| CYP2C9 Inhibitor | 0 |
|---|
| CYP2D6 inhibitor | 0 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 0 |
|---|
| Acute Oral Toxicity | 3.518 |
|---|
| 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 |
|---|
