Bis(4-chlorobenzoyl) peroxide
| Common Name: |
Bis(4-chlorobenzoyl) peroxide |
| IUPAC Name: |
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate |
| Molecular Formula: |
C14H8Cl2O4 |
| SMILES: |
C1=CC(=CC=C1C(=O)OOC(=O)C2=CC=C(C=C2)Cl)Cl |
| Inchi: |
1S/C14H8Cl2O4/c15-11-5-1-9(2-6-11)13(17)19-20-14(18)10-3-7-12(16)8-4-10/h1-8H |
| Inchi Key: |
OXYKVVLTXXXVRT-UHFFFAOYSA-N |
| Cas No: |
94-17-7 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
311.12 |
| Mass (g/mol) |
309.98 |
| Molar Refractivity |
73.73 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
2 |
| TPSA |
52.60 |
| Hetero Atoms |
6 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
137-138 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.922 |
| iLOGP |
3.12 |
| XLOGP3 |
4.72 |
| WLOGP |
3.92 |
| MLOGP |
4.54 |
| ESOL Log S |
-4.86 |
| ESOL Solubility (mg/ml) |
0.004 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.55 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.51 |
| Silicos-IT Solubility (mg/ml) |
0 |
| 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) |
-4.85 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.021 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.194 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
