2,4,5-Trichlorophenoxyacetic acid
| Common Name: |
2,4,5-Trichlorophenoxyacetic acid |
| IUPAC Name: |
2-(2,4,5-trichlorophenoxy)acetic acid |
| Molecular Formula: |
C8H5Cl3O3 |
| 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) |
| Inchi Key: |
SMYMJHWAQXWPDB-UHFFFAOYSA-N |
| Cas No: |
93-76-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
255.48 |
| Mass (g/mol) |
253.93 |
| Molar Refractivity |
54.54 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
6 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
153 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
3.11 |
| iLOGP |
1.84 |
| XLOGP3 |
3.31 |
| WLOGP |
3.11 |
| MLOGP |
2.77 |
| ESOL Log S |
-3.63 |
| ESOL Solubility (mg/ml) |
0.06 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.96 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.77 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.51 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.917 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.85 |
| 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 |
