POLY(2-ETHYLHEXYL ACRYLATE)
General Information
| Mainterm | POLY(2-ETHYLHEXYL ACRYLATE) |
| CAS Reg.No.(or other ID) | 9003-77-4 |
| Regnum |
175.105 176.180 177.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7636 |
| IUPAC Name | 2-ethylhexyl prop-2-enoate |
| InChI | InChI=1S/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 |
| InChI Key | GOXQRTZXKQZDDN-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C=C |
| Molecular Formula | C11H20O2 |
| Wikipedia | 2-ethylhexyl acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 184.279 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 152.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 G g A A A A A A D Q C g g A I C C A A A B A 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 I 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 Area | 26.3 |
| Monoisotopic Mass | 184.146 |
| Exact Mass | 184.146 |
| XLogP3 | None |
| XLogP3-AA | 3.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9830 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.7785 |
| P-glycoprotein Substrate | Non-substrate | 0.6651 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8289 |
| Non-inhibitor | 0.6001 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8600 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4184 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8694 |
| CYP450 2D6 Substrate | Non-substrate | 0.8749 |
| CYP450 3A4 Substrate | Non-substrate | 0.6400 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5085 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9022 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9148 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9017 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9180 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7438 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9230 |
| Non-inhibitor | 0.9036 | |
| AMES Toxicity | Non AMES toxic | 0.9500 |
| Carcinogens | Carcinogens | 0.5731 |
| Fish Toxicity | High FHMT | 0.9934 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9963 |
| Honey Bee Toxicity | High HBT | 0.7907 |
| Biodegradation | Ready biodegradable | 0.8903 |
| Acute Oral Toxicity | III | 0.6817 |
| Carcinogenicity (Three-class) | Non-required | 0.6222 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1519 | LogS |
| Caco-2 Permeability | 1.2618 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5368 | LD50, mol/kg |
| Fish Toxicity | -0.2097 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1859 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| 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 acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This 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