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 |
