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Bis(4-chlorobenzoyl) peroxide

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

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

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 7179
Zinc: ZINC2041185
OdoRactor: View

Physicochemical properties

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

Pharmacokinetic profile

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