VINYL CHLORIDE-VINYLIDENE CHLORIDE COPOLYMER

Mainterm	VINYL CHLORIDE-VINYLIDENE CHLORIDE COPOLYMER
Doc Type	NUL
CAS Reg.No.(or other ID)	9011-06-7
Regnum	175.105 175.300 175.320 176.170 176.180 177.1200 177.1630 179.45 172.210

From www.fda.gov

2D Structure
CID	62706
IUPAC Name	chloroethene;1,1-dichloroethene
InChI	InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2
InChI Key	DHZSIQDUYCWNSB-UHFFFAOYSA-N
Canonical SMILES	C=CCl.C=C(Cl)Cl
Molecular Formula	C4H5Cl3

From Pubchem

Property Name	Property Value
Molecular Weight	159.434
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Complexity	37.3
CACTVS Substructure Key Fingerprint	A A A D c Y B g A A A G 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 A I A A A A A A A O A A M A A A A A A A A C A A A A C A A A A A A A A A A A I 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	0.0
Monoisotopic Mass	157.946
Exact Mass	157.946
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9626
Human Intestinal Absorption	HIA+	0.9897
Caco-2 Permeability	Caco2+	0.6716
P-glycoprotein Substrate	Non-substrate	0.8757
P-glycoprotein Inhibitor	Non-inhibitor	0.9412
P-glycoprotein Inhibitor	Non-inhibitor	0.9836
Renal Organic Cation Transporter	Non-inhibitor	0.8985
Distribution
Subcellular localization	Lysosome	0.4870
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8526
CYP450 2D6 Substrate	Non-substrate	0.9028
CYP450 3A4 Substrate	Non-substrate	0.7006
CYP450 1A2 Inhibitor	Non-inhibitor	0.6552
CYP450 2C9 Inhibitor	Non-inhibitor	0.8145
CYP450 2D6 Inhibitor	Non-inhibitor	0.9317
CYP450 2C19 Inhibitor	Non-inhibitor	0.6845
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7459
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9406
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9570
AMES Toxicity	Non AMES toxic	0.6912
Carcinogens	Carcinogens	0.7504
Fish Toxicity	High FHMT	0.9481
Tetrahymena Pyriformis Toxicity	High TPT	0.9582
Honey Bee Toxicity	High HBT	0.8892
Biodegradation	Not ready biodegradable	0.8765
Acute Oral Toxicity	II	0.7732
Carcinogenicity (Three-class)	Non-required	0.5830

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6038	LogS
Caco-2 Permeability	1.5911	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6280	LD50, mol/kg
Fish Toxicity	0.8652	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3160	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ketene acetals
Intermediate Tree Nodes	Not available
Direct Parent	Ketene acetals
Alternative Parents	Vinyl chlorides Chloroalkenes Hydrocarbon derivatives Organochlorides
Molecular Framework	Not available
Substituents	Ketene acetal or derivatives - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).