POLY(VINYL ACETATE-CO-VINYL CHLORIDE)

Mainterm	POLY(VINYL ACETATE-CO-VINYL CHLORIDE)
CAS Reg.No.(or other ID)	9003-22-9
Regnum	175.105 175.300 175.320 176.170 176.180 177.1010 177.1200 179.45 177.1850 177.2250

From www.fda.gov

2D Structure
CID	61927
IUPAC Name	chloroethene;ethenyl acetate
InChI	InChI=1S/C4H6O2.C2H3Cl/c1-3-6-4(2)5;1-2-3/h3H,1H2,2H3;2H,1H2
InChI Key	HGAZMNJKRQFZKS-UHFFFAOYSA-N
Canonical SMILES	CC(=O)OC=C.C=CCl
Molecular Formula	C6H9ClO2
Wikipedia	polyvinyl chloride acetate

From Pubchem

Property Name	Property Value
Molecular Weight	148.586
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	76.2
CACTVS Substructure Key Fingerprint	A A A D c c B g M A A E 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 A A O g g E I C C A A A B A C I A A C S C A A A C 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	26.3
Monoisotopic Mass	148.029
Exact Mass	148.029
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9810
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6200
P-glycoprotein Substrate	Non-substrate	0.8550
P-glycoprotein Inhibitor	Non-inhibitor	0.9435
P-glycoprotein Inhibitor	Non-inhibitor	0.9665
Renal Organic Cation Transporter	Non-inhibitor	0.9334
Distribution
Subcellular localization	Mitochondria	0.6187
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7644
CYP450 2D6 Substrate	Non-substrate	0.9383
CYP450 3A4 Substrate	Non-substrate	0.7012
CYP450 1A2 Inhibitor	Non-inhibitor	0.7026
CYP450 2C9 Inhibitor	Non-inhibitor	0.8596
CYP450 2D6 Inhibitor	Non-inhibitor	0.9509
CYP450 2C19 Inhibitor	Non-inhibitor	0.7800
CYP450 3A4 Inhibitor	Non-inhibitor	0.8600
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9281
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9623
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9829
AMES Toxicity	AMES toxic	0.7875
Carcinogens	Carcinogens	0.7820
Fish Toxicity	High FHMT	0.9600
Tetrahymena Pyriformis Toxicity	High TPT	0.8381
Honey Bee Toxicity	High HBT	0.8751
Biodegradation	Not ready biodegradable	0.5907
Acute Oral Toxicity	III	0.6783
Carcinogenicity (Three-class)	Non-required	0.5131

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0040	LogS
Caco-2 Permeability	1.2897	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3313	LD50, mol/kg
Fish Toxicity	-0.2240	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1444	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid esters
Direct Parent	Enol esters
Alternative Parents	Chloroalkenes Monocarboxylic acids and derivatives Hydrocarbon derivatives Vinyl chlorides Organic oxides Carbonyl compounds Organochlorides
Molecular Framework	Not available
Substituents	Enol ester - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group.