POLY(ACRYLIC ACID-CO-VINYL CHLORIDE)

Mainterm	POLY(ACRYLIC ACID-CO-VINYL CHLORIDE)
CAS Reg.No.(or other ID)	25702-80-1
Regnum	175.105 176.180

From www.fda.gov

2D Structure
CID	3080734
IUPAC Name	chloroethene;prop-2-enoic acid
InChI	InChI=1S/C3H4O2.C2H3Cl/c1-2-3(4)5;1-2-3/h2H,1H2,(H,4,5);2H,1H2
InChI Key	SQNNHEYXAJPPKH-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)O.C=CCl
Molecular Formula	C5H7ClO2

From Pubchem

Property Name	Property Value
Molecular Weight	134.559
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	66.2
CACTVS Substructure Key Fingerprint	A A A D c Y 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 C A A A C A O A g E A A C A A A A g C I A C D S C A A A A A A A A A A I A A A A A E A A B A A A A A A A A A A A A A A A E 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 = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	134.013
Exact Mass	134.013
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9635
Human Intestinal Absorption	HIA+	0.9902
Caco-2 Permeability	Caco2+	0.6347
P-glycoprotein Substrate	Non-substrate	0.8961
P-glycoprotein Inhibitor	Non-inhibitor	0.9823
P-glycoprotein Inhibitor	Non-inhibitor	0.9893
Renal Organic Cation Transporter	Non-inhibitor	0.9427
Distribution
Subcellular localization	Mitochondria	0.5553
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7862
CYP450 2D6 Substrate	Non-substrate	0.9336
CYP450 3A4 Substrate	Non-substrate	0.7600
CYP450 1A2 Inhibitor	Non-inhibitor	0.8023
CYP450 2C9 Inhibitor	Non-inhibitor	0.8885
CYP450 2D6 Inhibitor	Non-inhibitor	0.9320
CYP450 2C19 Inhibitor	Non-inhibitor	0.8783
CYP450 3A4 Inhibitor	Non-inhibitor	0.8408
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9856
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9723
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9875
AMES Toxicity	AMES toxic	0.7507
Carcinogens	Carcinogens	0.7470
Fish Toxicity	High FHMT	0.9264
Tetrahymena Pyriformis Toxicity	High TPT	0.7199
Honey Bee Toxicity	High HBT	0.8389
Biodegradation	Ready biodegradable	0.5062
Acute Oral Toxicity	I	0.5412
Carcinogenicity (Three-class)	Non-required	0.6263

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4233	LogS
Caco-2 Permeability	1.4334	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5388	LD50, mol/kg
Fish Toxicity	0.1511	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4588	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acids
Alternative Parents	Chloroalkenes Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Vinyl chlorides Organic oxides Carboxylic acids Organochlorides
Molecular Framework	Not available
Substituents	Acrylic acid - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - 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 acrylic acids. These are organic compounds containing acrylic acid CH2=CHCO2H.