POLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-VINYL CHLORIDE-CO-VINYLIDENE CHLORIDE)

General Information

MaintermPOLY(ACRYLIC ACID-CO-2-ETHYLHEXYL ACRYLATE-CO-VINYL CHLORIDE-CO-VINYLIDENE CHLORIDE)
CAS Reg.No.(or other ID)65045-76-3
Regnum 175.105
176.180
177.1010
177.1200

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID6455008
IUPAC Namechloroethene;1,1-dichloroethene;2-ethylhexyl prop-2-enoate;prop-2-enoic acid
InChIInChI=1S/C11H20O2.C3H4O2.C2H2Cl2.C2H3Cl/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-2-3(4)5;1-2(3)4;1-2-3/h6,10H,3-5,7-9H2,1-2H3;2H,1H2,(H,4,5);1H2;2H,1H2
InChI KeyAIVWELPCACVONN-UHFFFAOYSA-N
Canonical SMILESCCCCC(CC)COC(=O)C=C.C=CC(=O)O.C=CCl.C=C(Cl)Cl
Molecular FormulaC18H29Cl3O4

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight415.776
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Complexity245.0
CACTVS Substructure Key Fingerprint A A A D c e B 4 O 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 g I A C A A A D Q O g g M I C C A A A B 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 I A I A A C A A A E A A A A M I G A w A A O 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 Area63.6
Monoisotopic Mass414.113
Exact Mass414.113
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count25
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count4

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9164
Human Intestinal AbsorptionHIA+0.9420
Caco-2 PermeabilityCaco2+0.5704
P-glycoprotein SubstrateNon-substrate0.6028
P-glycoprotein InhibitorNon-inhibitor0.8480
Non-inhibitor0.7865
Renal Organic Cation TransporterNon-inhibitor0.9029
Distribution
Subcellular localizationMitochondria0.7594
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8564
CYP450 2D6 SubstrateNon-substrate0.8776
CYP450 3A4 SubstrateNon-substrate0.5470
CYP450 1A2 InhibitorNon-inhibitor0.7100
CYP450 2C9 InhibitorNon-inhibitor0.7672
CYP450 2D6 InhibitorNon-inhibitor0.8794
CYP450 2C19 InhibitorNon-inhibitor0.7820
CYP450 3A4 InhibitorNon-inhibitor0.6861
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8907
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9484
Non-inhibitor0.8745
AMES ToxicityNon AMES toxic0.7763
CarcinogensNon-carcinogens0.5391
Fish ToxicityHigh FHMT0.9983
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.7454
BiodegradationReady biodegradable0.7374
Acute Oral ToxicityIII0.5685
Carcinogenicity (Three-class)Non-required0.6633

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.4463LogS
Caco-2 Permeability0.6422LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.0123LD50, mol/kg
Fish Toxicity0.2445pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.5733pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassAcrylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentAcrylic acid esters
Alternative Parents
Molecular FrameworkNot available
SubstituentsAcrylic acid ester - Acrylic acid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Vinyl chloride - Vinyl halide - Chloroalkene - Haloalkene - Organochloride - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).

From ClassyFire