Acetic acid, sodium salt (2:1)
| Common Name: |
Acetic acid, sodium salt (2:1) |
| IUPAC Name: |
sodium;acetic acid;acetate |
| Molecular Formula: |
C10H9NaO4 |
| SMILES: |
CC(=O)O.CC(=O)[O-].[Na+] |
| Inchi: |
1S/2C2H4O2.Na/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+1/p-1 |
| Inchi Key: |
BHZOKUMUHVTPBX-UHFFFAOYSA-M |
| Cas No: |
126-96-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
216.17 |
| Mass (g/mol) |
142.024 |
| Molar Refractivity |
49.68 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
69.59 |
| Hetero Atoms |
|
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
323.00 to 329.00 |
| Boiling Point (°C@760.00mm Hg) |
117.10 |
| Vapor Pressure (mmHg@25.00 °C) |
13.9 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.10 |
| LogP |
|
| iLOGP |
-10.92 |
| XLOGP3 |
1.51 |
| WLOGP |
0.05 |
| MLOGP |
1.00 |
| ESOL Log S |
-2.23 |
| ESOL Solubility (mg/ml) |
1.27 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.58 |
| Ali Solubility (mg/ml) |
0.57 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.42 |
| Silicos-IT Solubility (mg/ml) |
8.28 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
-0.167 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.275 |
| 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 |
