Tetraethylammonium bromide
| Common Name: |
Tetraethylammonium bromide |
| IUPAC Name: |
tetraethylazanium;bromide |
| Molecular Formula: |
C8H20N+ |
| SMILES: |
CC[N+](CC)(CC)CC.[Br-] |
| Inchi: |
1S/C8H20N.BrH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1 |
| Inchi Key: |
HWCKGOZZJDHMNC-UHFFFAOYSA-M |
| Cas No: |
71-91-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
210.16 |
| Mass (g/mol) |
209.078 |
| Molar Refractivity |
51.87 |
| Net Charge |
1 |
| HBD |
|
| HBA |
0 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
0.00 |
| Hetero Atoms |
1 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.883 |
| iLOGP |
-2.17 |
| XLOGP3 |
-2.98 |
| WLOGP |
-1.11 |
| MLOGP |
-0.99 |
| ESOL Log S |
1.00 |
| ESOL Solubility (mg/ml) |
2090 |
| ESOL Solubility (mol/l) |
9.96 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
3.54 |
| Ali Solubility (mg/ml) |
731000 |
| Ali Solubility (mol/l) |
3480 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-3.07 |
| Silicos-IT Solubility (mg/ml) |
0.18 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-9.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.663 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.026 |
| Carcinogenicity (Binary) |
1 |
| 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 |
