POLY(ETHYL ACRYLATE-CO-METHYL METHACRYLATE)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | POLY(ETHYL ACRYLATE-CO-METHYL METHACRYLATE) |
| CAS Reg.No.(or other ID) | 9010-88-2 |
| Regnum |
175.105 175.300 176.170 176.180 177.1010 178.3790 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62704 |
| IUPAC Name | ethyl prop-2-enoate;methyl 2-methylprop-2-enoate |
| InChI | InChI=1S/2C5H8O2/c1-4(2)5(6)7-3;1-3-5(6)7-4-2/h1H2,2-3H3;3H,1,4H2,2H3 |
| InChI Key | XPNLOZNCOBKRNJ-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C=C.CC(=C)C(=O)OC |
| Molecular Formula | C10H16O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.234 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 170.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 A A A A A A A A A A A A A G g A A A A A A D A C g g A I C C A A A B A C I A i D S C A A A A A A A A A A I A A E A A E A A B A A A I Q A C A A A A A A A A I 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 | 52.6 |
| Monoisotopic Mass | 200.105 |
| Exact Mass | 200.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7301 |
| Human Intestinal Absorption | HIA+ | 0.9118 |
| Caco-2 Permeability | Caco2+ | 0.6129 |
| P-glycoprotein Substrate | Non-substrate | 0.6776 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6159 |
| Non-inhibitor | 0.7794 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9168 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7645 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9025 |
| CYP450 2D6 Substrate | Non-substrate | 0.9004 |
| CYP450 3A4 Substrate | Non-substrate | 0.5514 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8583 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8373 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9356 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8178 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7420 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7478 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9629 |
| Non-inhibitor | 0.9739 | |
| AMES Toxicity | AMES toxic | 0.5668 |
| Carcinogens | Carcinogens | 0.5969 |
| Fish Toxicity | High FHMT | 0.9117 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8072 |
| Honey Bee Toxicity | High HBT | 0.8809 |
| Biodegradation | Ready biodegradable | 0.9325 |
| Acute Oral Toxicity | IV | 0.5757 |
| Carcinogenicity (Three-class) | Non-required | 0.6921 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8130 | LogS |
| Caco-2 Permeability | 0.9529 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7764 | LD50, mol/kg |
| Fish Toxicity | 0.4199 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0485 | 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 | Not available |
| 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