Diethylene glycol monoethyl ether
| Common Name: |
Diethylene glycol monoethyl ether |
| IUPAC Name: |
2-(2-ethoxyethoxy)ethanol |
| Molecular Formula: |
C6H14O3 |
| SMILES: |
CCOCCOCCO |
| Inchi: |
1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3 |
| Inchi Key: |
XXJWXESWEXIICW-UHFFFAOYSA-N |
| Cas No: |
111-90-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
134.17 |
| Mass (g/mol) |
134.094 |
| Molar Refractivity |
34.29 |
| Net Charge |
|
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
76 |
| Boiling Point (°C@760.00mm Hg) |
96.00 to 202.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.126 |
| Vapor Density (Air =1) |
4.63 |
| Fraction Csp3 |
1.00 |
| LogP |
0.032 |
| iLOGP |
2.21 |
| XLOGP3 |
-0.54 |
| WLOGP |
0.03 |
| MLOGP |
-0.27 |
| ESOL Log S |
0.06 |
| ESOL Solubility (mg/ml) |
156 |
| ESOL Solubility (mol/l) |
1.16 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.20 |
| Ali Solubility (mg/ml) |
211 |
| Ali Solubility (mol/l) |
1.57 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-1.16 |
| Silicos-IT Solubility (mg/ml) |
9.2 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.50 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.527 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.742 |
| 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 |
