Ethylene glycol dinitrate
| Common Name: |
Ethylene glycol dinitrate |
| IUPAC Name: |
2-nitrooxyethyl nitrate |
| Molecular Formula: |
C2H4N2O6 |
| SMILES: |
C(CO[N+](=O)[O-])O[N+](=O)[O-] |
| Inchi: |
1S/C2H4N2O6/c5-3(6)9-1-2-10-4(7)8/h1-2H2 |
| Inchi Key: |
UQXKXGWGFRWILX-UHFFFAOYSA-N |
| Cas No: |
628-96-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.06 |
| Mass (g/mol) |
152.007 |
| Molar Refractivity |
30.11 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
110.10 |
| Hetero Atoms |
8 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-22.3 |
| Boiling Point (°C@760.00mm Hg) |
198.5 |
| Vapor Pressure (mmHg@25.00 °C) |
0.072 |
| Vapor Density (Air =1) |
5.2 |
| Fraction Csp3 |
1.00 |
| LogP |
-0.597 |
| iLOGP |
0.10 |
| XLOGP3 |
1.16 |
| WLOGP |
-0.60 |
| MLOGP |
-2.17 |
| ESOL Log S |
-1.18 |
| ESOL Solubility (mg/ml) |
9.96 |
| ESOL Solubility (mol/l) |
0.066 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-3.07 |
| Ali Solubility (mg/ml) |
0.13 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
1.08 |
| Silicos-IT Solubility (mg/ml) |
1840 |
| Silicos-IT Solubility (mol/l) |
12.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.40 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.377 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.047 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| 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 |
