BIS(TRICHLOROMETHYL) SULFONE

Mainterm	BIS(TRICHLOROMETHYL) SULFONE
CAS Reg.No.(or other ID)	3064-70-8
Regnum	175.105 176.180 176.300

From www.fda.gov

2D Structure
CID	62478
IUPAC Name	trichloro(trichloromethylsulfonyl)methane
InChI	InChI=1S/C2Cl6O2S/c3-1(4,5)11(9,10)2(6,7)8
InChI Key	YBNLWIZAWPBUKQ-UHFFFAOYSA-N
Canonical SMILES	C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl
Molecular Formula	C2Cl6O2S
Wikipedia	bis(trichloromethyl)sulfone

From Pubchem

Property Name	Property Value
Molecular Weight	300.78
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	205.0
CACTVS Substructure Key Fingerprint	A A A D c Q B A M A B H A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A Y A A A A A A A A A A I A A A A A A A A o A A A A 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 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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	297.775
Exact Mass	299.772
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9801
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2-	0.5559
P-glycoprotein Substrate	Non-substrate	0.9383
P-glycoprotein Inhibitor	Non-inhibitor	0.9331
P-glycoprotein Inhibitor	Non-inhibitor	0.9949
Renal Organic Cation Transporter	Non-inhibitor	0.9432
Distribution
Subcellular localization	Mitochondria	0.5555
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7304
CYP450 2D6 Substrate	Non-substrate	0.7611
CYP450 3A4 Substrate	Non-substrate	0.6785
CYP450 1A2 Inhibitor	Non-inhibitor	0.5777
CYP450 2C9 Inhibitor	Non-inhibitor	0.6566
CYP450 2D6 Inhibitor	Non-inhibitor	0.8911
CYP450 2C19 Inhibitor	Non-inhibitor	0.5627
CYP450 3A4 Inhibitor	Non-inhibitor	0.9472
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8473
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9280
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9342
AMES Toxicity	AMES toxic	0.7539
Carcinogens	Carcinogens	0.6988
Fish Toxicity	High FHMT	0.6130
Tetrahymena Pyriformis Toxicity	High TPT	0.9083
Honey Bee Toxicity	High HBT	0.8346
Biodegradation	Ready biodegradable	0.6601
Acute Oral Toxicity	III	0.8323
Carcinogenicity (Three-class)	Non-required	0.7004

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0526	LogS
Caco-2 Permeability	0.8611	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6077	LD50, mol/kg
Fish Toxicity	1.8466	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8811	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Sulfonyls
Subclass	Sulfones
Intermediate Tree Nodes	Not available
Direct Parent	Sulfones
Alternative Parents	Organic oxides Hydrocarbon derivatives Alkyl chlorides Organochlorides Trihalomethanes
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sulfone - Trihalomethane - Organic oxygen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.