Tetrasodium pyrophosphate
| Common Name: |
Tetrasodium pyrophosphate |
| IUPAC Name: |
tetrasodium;phosphonato phosphate |
| Molecular Formula: |
H4O7P2 |
| SMILES: |
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+] |
| Inchi: |
1S/4Na.H4O7P2/c;;;;1-8(2,3)7-9(4,5)6/h;;;;(H2,1,2,3)(H2,4,5,6)/q4*+1;/p-4 |
| Inchi Key: |
FQENQNTWSFEDLI-UHFFFAOYSA-J |
| Cas No: |
7722-88-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
265.90 |
| Mass (g/mol) |
265.871 |
| Molar Refractivity |
19.04 |
| Net Charge |
-3 |
| HBD |
5 |
| HBA |
6 |
| Rt Bonds |
2 |
| Rings |
|
| TPSA |
155.23 |
| Hetero Atoms |
9 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
988.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
-0.812 |
| iLOGP |
0.52 |
| XLOGP3 |
-2.84 |
| WLOGP |
-3.22 |
| MLOGP |
-2.75 |
| ESOL Log S |
0.90 |
| ESOL Solubility (mg/ml) |
1430 |
| ESOL Solubility (mol/l) |
7.91 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
1.08 |
| Ali Solubility (mg/ml) |
2160 |
| Ali Solubility (mol/l) |
12 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
2.17 |
| Silicos-IT Solubility (mg/ml) |
26300 |
| Silicos-IT Solubility (mol/l) |
146 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.42 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.414 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.823 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
