2,2,2-Trichloro-1-phenylethyl acetate
| Common Name: |
2,2,2-Trichloro-1-phenylethyl acetate |
| IUPAC Name: |
(2,2,2-trichloro-1-phenylethyl) acetate |
| Molecular Formula: |
C10H9Cl3O2 |
| SMILES: |
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl |
| Inchi: |
1S/C10H9Cl3O2/c1-7(14)15-9(10(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1H3 |
| Inchi Key: |
JKRWZLOCPLZZEI-UHFFFAOYSA-N |
| Cas No: |
90-17-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
267.54 |
| Mass (g/mol) |
265.967 |
| Molar Refractivity |
61.54 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
5 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
188.00 to 191.00 |
| Boiling Point (°C@760.00mm Hg) |
350.98 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000042 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
3.661 |
| iLOGP |
2.43 |
| XLOGP3 |
3.75 |
| WLOGP |
3.34 |
| MLOGP |
3.13 |
| ESOL Log S |
-3.89 |
| ESOL Solubility (mg/ml) |
0.034 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.99 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.42 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.983 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.723 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
