BETA, BETA',GAMMA,GAMMA'-TETRACHLORO N-PROPYL ETHER

Mainterm	BETA, BETA',GAMMA,GAMMA'-TETRACHLORO N-PROPYL ETHER
CAS Reg.No.(or other ID)	7774-68-7
Regnum	177.1650

From www.fda.gov

2D Structure
CID	93056
IUPAC Name	1,2-dichloro-3-(2,3-dichloropropoxy)propane
InChI	InChI=1S/C6H10Cl4O/c7-1-5(9)3-11-4-6(10)2-8/h5-6H,1-4H2
InChI Key	DWUVEXODBSOVSX-UHFFFAOYSA-N
Canonical SMILES	C(C(CCl)Cl)OCC(CCl)Cl
Molecular Formula	C6H10Cl4O

From Pubchem

Property Name	Property Value
Molecular Weight	239.945
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	6
Complexity	80.7
CACTVS Substructure Key Fingerprint	A A A D c c B g I 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 G g I A A A A A C A O g g E I A A A A A B A A A A A A A A A A A A A A A A A A A A E A A A w A A A A A A A A A C 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	9.2
Monoisotopic Mass	237.949
Exact Mass	239.946
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9859
Human Intestinal Absorption	HIA+	0.9959
Caco-2 Permeability	Caco2+	0.6328
P-glycoprotein Substrate	Non-substrate	0.8375
P-glycoprotein Inhibitor	Non-inhibitor	0.9407
P-glycoprotein Inhibitor	Non-inhibitor	0.7699
Renal Organic Cation Transporter	Non-inhibitor	0.8005
Distribution
Subcellular localization	Mitochondria	0.6367
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8543
CYP450 2D6 Substrate	Non-substrate	0.8908
CYP450 3A4 Substrate	Non-substrate	0.7501
CYP450 1A2 Inhibitor	Non-inhibitor	0.5605
CYP450 2C9 Inhibitor	Non-inhibitor	0.8544
CYP450 2D6 Inhibitor	Non-inhibitor	0.9551
CYP450 2C19 Inhibitor	Non-inhibitor	0.5874
CYP450 3A4 Inhibitor	Non-inhibitor	0.9805
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8177
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8253
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9207
AMES Toxicity	AMES toxic	0.9133
Carcinogens	Carcinogens	0.7797
Fish Toxicity	High FHMT	0.7555
Tetrahymena Pyriformis Toxicity	High TPT	0.9168
Honey Bee Toxicity	High HBT	0.8274
Biodegradation	Not ready biodegradable	0.8761
Acute Oral Toxicity	II	0.7042
Carcinogenicity (Three-class)	Danger	0.5539

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0449	LogS
Caco-2 Permeability	1.2970	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5590	LD50, mol/kg
Fish Toxicity	1.7034	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6365	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyl ethers
Alternative Parents	Hydrocarbon derivatives Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl ether - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.