2,4-Dichlorophenoxyacetic acid
| Common Name: |
2,4-Dichlorophenoxyacetic acid |
| IUPAC Name: |
2-(2,4-dichlorophenoxy)acetic acid |
| Molecular Formula: |
C8H6Cl2O3 |
| SMILES: |
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
| Inchi: |
1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) |
| Inchi Key: |
OVSKIKFHRZPJSS-UHFFFAOYSA-N |
| Cas No: |
94-75-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
221.04 |
| Mass (g/mol) |
219.969 |
| Molar Refractivity |
49.53 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
46.53 |
| Hetero Atoms |
5 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
140.50 |
| Boiling Point (°C@760.00mm Hg) |
345.60 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
2.457 |
| iLOGP |
1.69 |
| XLOGP3 |
2.81 |
| WLOGP |
2.46 |
| MLOGP |
2.21 |
| ESOL Log S |
-3.12 |
| ESOL Solubility (mg/ml) |
0.166 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.44 |
| Ali Solubility (mg/ml) |
0.08 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.16 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-5.65 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.922 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.961 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
