2-Butoxyethyl 2,4-dichlorophenoxyacetate
| Common Name: |
2-Butoxyethyl 2,4-dichlorophenoxyacetate |
| IUPAC Name: |
2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate |
| Molecular Formula: |
C14H18Cl2O4 |
| SMILES: |
CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl |
| Inchi: |
1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3 |
| Inchi Key: |
ZMWGIGHRZQTQRE-UHFFFAOYSA-N |
| Cas No: |
1929-73-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
321.20 |
| Mass (g/mol) |
320.058 |
| Molar Refractivity |
78.97 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
10 |
| Rings |
1 |
| TPSA |
44.76 |
| Hetero Atoms |
6 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
Liquid at room temperature |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
4.5X10-6 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
3.732 |
| iLOGP |
3.80 |
| XLOGP3 |
3.91 |
| WLOGP |
3.73 |
| MLOGP |
2.97 |
| ESOL Log S |
-3.86 |
| ESOL Solubility (mg/ml) |
0.045 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.55 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.59 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.153 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.029 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
