Ethene, tetrafluoro-, polymer with 1,1-difluoroethene and trifluoro(trifluoromethoxyethene

Mainterm	Ethene, tetrafluoro-, polymer with 1,1-difluoroethene and trifluoro(trifluoromethoxyethene
CAS Reg.No.(or other ID)	56357-87-0
Regnum

From www.fda.gov

2D Structure
CID	6453330
IUPAC Name	1,1-difluoroethene;1,1,2,2-tetrafluoroethene;1,1,2-trifluoro-2-(trifluoromethoxy)ethene
InChI	InChI=1S/C3F6O.C2F4.C2H2F2/c4-1(5)2(6)10-3(7,8)9;3-1(4)2(5)6;1-2(3)4/h;;1H2
InChI Key	USTCFMGPDDGKOL-UHFFFAOYSA-N
Canonical SMILES	C=C(F)F.C(=C(F)F)(OC(F)(F)F)F.C(=C(F)F)(F)F
Molecular Formula	C7H2F12O

From Pubchem

Property Name	Property Value
Molecular Weight	330.073
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	1
Complexity	224.0
CACTVS Substructure Key Fingerprint	A A A D c Q B g I 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 G w A A A A A A A A C A g B A A A A A A B A C A A A A C 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 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	329.991
Exact Mass	329.991
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9846
Human Intestinal Absorption	HIA+	0.9958
Caco-2 Permeability	Caco2+	0.5954
P-glycoprotein Substrate	Non-substrate	0.8514
P-glycoprotein Inhibitor	Non-inhibitor	0.8365
P-glycoprotein Inhibitor	Non-inhibitor	0.9109
Renal Organic Cation Transporter	Non-inhibitor	0.9237
Distribution
Subcellular localization	Mitochondria	0.6115
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8887
CYP450 2D6 Substrate	Non-substrate	0.9338
CYP450 3A4 Substrate	Non-substrate	0.7031
CYP450 1A2 Inhibitor	Non-inhibitor	0.6451
CYP450 2C9 Inhibitor	Non-inhibitor	0.7808
CYP450 2D6 Inhibitor	Non-inhibitor	0.9286
CYP450 2C19 Inhibitor	Non-inhibitor	0.5923
CYP450 3A4 Inhibitor	Non-inhibitor	0.7585
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7716
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9501
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9163
AMES Toxicity	Non AMES toxic	0.6847
Carcinogens	Carcinogens	0.6858
Fish Toxicity	High FHMT	0.9605
Tetrahymena Pyriformis Toxicity	High TPT	0.9906
Honey Bee Toxicity	High HBT	0.9257
Biodegradation	Not ready biodegradable	0.9755
Acute Oral Toxicity	III	0.6287
Carcinogenicity (Three-class)	Non-required	0.5318

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3390	LogS
Caco-2 Permeability	1.3318	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2474	LD50, mol/kg
Fish Toxicity	0.4096	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9455	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organohalogen compounds
Class	Alkyl halides
Subclass	Halomethanes
Intermediate Tree Nodes	Not available
Direct Parent	Trihalomethanes
Alternative Parents	Fluoroalkenes Ketene acetals Hydrocarbon derivatives Vinyl fluorides Organofluorides Hydrofluorocarbons Alkyl fluorides
Molecular Framework	Not available
Substituents	Trihalomethane - Ketene acetal or derivatives - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Organic oxygen compound - Hydrofluorocarbon - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl fluoride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.