4,4'-DICHLORODIPHENYL SULFONE

From www.fda.gov

2D Structure
CID	6625
IUPAC Name	1-chloro-4-(4-chlorophenyl)sulfonylbenzene
InChI	InChI=1S/C12H8Cl2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H
InChI Key	GPAPPPVRLPGFEQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1S(=O)(=O)C2=CC=C(C=C2)Cl)Cl
Molecular Formula	C12H8Cl2O2S
Wikipedia	4,4'-dichlorodiphenyl sulfone

From Pubchem

Property Name	Property Value
Molecular Weight	287.154
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	306.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A B G 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 A Y A A A A A C A K A U C A w A Y A A A A q A A C B C A H B C A A A g D R A I i B g A A o g I I C K h E x C A I A A g g A A o i A c A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	42.5
Monoisotopic Mass	285.962
Exact Mass	285.962
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9739
Human Intestinal Absorption	HIA+	0.9821
Caco-2 Permeability	Caco2+	0.5554
P-glycoprotein Substrate	Non-substrate	0.8766
P-glycoprotein Inhibitor	Non-inhibitor	0.8658
P-glycoprotein Inhibitor	Non-inhibitor	0.9880
Renal Organic Cation Transporter	Non-inhibitor	0.8422
Distribution
Subcellular localization	Mitochondria	0.4961
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6866
CYP450 2D6 Substrate	Non-substrate	0.6449
CYP450 3A4 Substrate	Non-substrate	0.6378
CYP450 1A2 Inhibitor	Inhibitor	0.7085
CYP450 2C9 Inhibitor	Inhibitor	0.8321
CYP450 2D6 Inhibitor	Non-inhibitor	0.9016
CYP450 2C19 Inhibitor	Inhibitor	0.8601
CYP450 3A4 Inhibitor	Non-inhibitor	0.5070
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7619
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9508
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8927
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.5711
Fish Toxicity	High FHMT	0.9381
Tetrahymena Pyriformis Toxicity	High TPT	0.9319
Honey Bee Toxicity	High HBT	0.6751
Biodegradation	Not ready biodegradable	0.9096
Acute Oral Toxicity	III	0.8495
Carcinogenicity (Three-class)	Non-required	0.6960

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0514	LogS
Caco-2 Permeability	1.3392	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2885	LD50, mol/kg
Fish Toxicity	1.3208	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0428	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Hydrocarbon derivatives Aryl chlorides Organic oxides Sulfones Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.