2,4-DICHLOROBENZOYL PEROXIDE

From www.fda.gov

2D Structure
CID	61078
IUPAC Name	(2,4-dichlorobenzoyl) 2,4-dichlorobenzenecarboperoxoate
InChI	InChI=1S/C14H6Cl4O4/c15-7-1-3-9(11(17)5-7)13(19)21-22-14(20)10-4-2-8(16)6-12(10)18/h1-6H
InChI Key	WRXCBRHBHGNNQA-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1Cl)Cl)C(=O)OOC(=O)C2=C(C=C(C=C2)Cl)Cl
Molecular Formula	C14H6Cl4O4
Wikipedia	bis(2,4-dichlorobenzoyl) peroxide

From Pubchem

Property Name	Property Value
Molecular Weight	379.998
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	382.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w O A A H A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g I A B A A A D A K A m C A w C I A A A A C I A i D S C A A C A A A k B Q A I i A E A C s g I J j K B F x C A M Q A k w A E I j Y e I y C C O B A A A A A C B A A A I A A A A A Q I A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	377.902
Exact Mass	379.899
XLogP3	None
XLogP3-AA	6.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9842
Human Intestinal Absorption	HIA+	0.9745
Caco-2 Permeability	Caco2+	0.6157
P-glycoprotein Substrate	Non-substrate	0.7746
P-glycoprotein Inhibitor	Non-inhibitor	0.7764
P-glycoprotein Inhibitor	Non-inhibitor	0.9776
Renal Organic Cation Transporter	Non-inhibitor	0.9037
Distribution
Subcellular localization	Mitochondria	0.8848
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8369
CYP450 2D6 Substrate	Non-substrate	0.9113
CYP450 3A4 Substrate	Non-substrate	0.6604
CYP450 1A2 Inhibitor	Inhibitor	0.8094
CYP450 2C9 Inhibitor	Inhibitor	0.5639
CYP450 2D6 Inhibitor	Non-inhibitor	0.9384
CYP450 2C19 Inhibitor	Inhibitor	0.5286
CYP450 3A4 Inhibitor	Non-inhibitor	0.9071
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6264
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9780
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9444
AMES Toxicity	Non AMES toxic	0.9239
Carcinogens	Non-carcinogens	0.6508
Fish Toxicity	High FHMT	0.9957
Tetrahymena Pyriformis Toxicity	High TPT	0.9938
Honey Bee Toxicity	High HBT	0.5683
Biodegradation	Not ready biodegradable	0.8338
Acute Oral Toxicity	III	0.6693
Carcinogenicity (Three-class)	Non-required	0.5983

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.9319	LogS
Caco-2 Permeability	0.7824	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0239	LD50, mol/kg
Fish Toxicity	-0.5639	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1021	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoyl peroxides
Intermediate Tree Nodes	Not available
Direct Parent	Benzoyl peroxides
Alternative Parents	Vinylogous halides Peroxycarboxylic acids and derivatives 2-halobenzoic acids and derivatives Hydrocarbon derivatives Aryl chlorides Organic oxides Organooxygen compounds 4-halobenzoic acids and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Peroxybenzoic acids and derivatives Dichlorobenzenes Organic salts Organochlorides Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoyl peroxide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Peroxybenzoate - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid derivative - Organochloride - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2.