(2,4,5-Trichlorophenoxy)acetate
| Common Name: |
(2,4,5-Trichlorophenoxy)acetate |
| IUPAC Name: |
2-(2,4,5-trichlorophenoxy)acetate |
| Molecular Formula: |
C8H4Cl3O3- |
| SMILES: |
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-] |
| Inchi: |
1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 |
| Inchi Key: |
SMYMJHWAQXWPDB-UHFFFAOYSA-M |
| Cas No: |
_ |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
3 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
450.70 |
| Mass (g/mol) |
252.923 |
| Molar Refractivity |
144.72 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
14 |
| Rings |
|
| TPSA |
34.14 |
| Hetero Atoms |
|
| Heavy Atoms |
33 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.61 |
| LogP |
|
| iLOGP |
5.96 |
| XLOGP3 |
10.91 |
| WLOGP |
9.16 |
| MLOGP |
5.64 |
| ESOL Log S |
-8.72 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-11.59 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Insoluble |
| Silicos-IT LogSw |
-9.73 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-1.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.95 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3.085 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
