Ethylene glycol diacetate
| Strength: |
medium |
| Threshold: |
0.093 ppm |
| Common Name: |
Ethylene glycol diacetate |
| IUPAC Name: |
2-acetyloxyethyl acetate |
| Molecular Formula: |
C6H10O4 |
| SMILES: |
CC(=O)OCCOC(=O)C |
| Inchi: |
1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3 |
| Inchi Key: |
JTXMVXSTHSMVQF-UHFFFAOYSA-N |
| Cas No: |
111-55-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
146.14 |
| Mass (g/mol) |
146.058 |
| Molar Refractivity |
33.53 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-31.11 |
| Boiling Point (°C@760.00mm Hg) |
187.00 to 193.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.2 |
| Vapor Density (Air =1) |
5 |
| Fraction Csp3 |
0.67 |
| LogP |
0.113 |
| iLOGP |
1.61 |
| XLOGP3 |
0.01 |
| WLOGP |
0.11 |
| MLOGP |
0.25 |
| ESOL Log S |
-0.42 |
| ESOL Solubility (mg/ml) |
55.3 |
| ESOL Solubility (mol/l) |
0.378 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.67 |
| Ali Solubility (mg/ml) |
31.5 |
| Ali Solubility (mol/l) |
0.22 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.82 |
| Silicos-IT Solubility (mg/ml) |
22.1 |
| Silicos-IT Solubility (mol/l) |
0.15 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.18 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.107 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.442 |
| 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 |
