(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 |