Triethylene glycol monoethyl ether
| Common Name: |
Triethylene glycol monoethyl ether |
| IUPAC Name: |
2-[2-(2-ethoxyethoxy)ethoxy]ethanol |
| Molecular Formula: |
C8H18O4 |
| SMILES: |
CCOCCOCCOCCO |
| Inchi: |
1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3 |
| Inchi Key: |
WFSMVVDJSNMRAR-UHFFFAOYSA-N |
| Cas No: |
112-50-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.23 |
| Mass (g/mol) |
178.121 |
| Molar Refractivity |
44.99 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
9 |
| Rings |
|
| TPSA |
47.92 |
| Hetero Atoms |
4 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-18.7 |
| Boiling Point (°C@760.00mm Hg) |
256 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.048 |
| iLOGP |
2.41 |
| XLOGP3 |
-0.69 |
| WLOGP |
0.05 |
| MLOGP |
-0.44 |
| ESOL Log S |
0.08 |
| ESOL Solubility (mg/ml) |
216 |
| ESOL Solubility (mol/l) |
1.21 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.16 |
| Ali Solubility (mg/ml) |
257 |
| Ali Solubility (mol/l) |
1.44 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-1.75 |
| Silicos-IT Solubility (mg/ml) |
3.21 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.88 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.536 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.847 |
| 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 |
