ETHYLENE DIACRYLATE
General Information
| Mainterm | ETHYLENE DIACRYLATE |
| CAS Reg.No.(or other ID) | 2274-11-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 75282 |
| IUPAC Name | 2-prop-2-enoyloxyethyl prop-2-enoate |
| InChI | InChI=1S/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2 |
| InChI Key | KUDUQBURMYMBIJ-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)OCCOC(=O)C=C |
| Molecular Formula | C8H10O4 |
| Wikipedia | ethylene glycol diacrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 170.164 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Complexity | 173.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 C A C g g A I A 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 B B A A A I A A C A A A A A A A C 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 | 170.058 |
| Exact Mass | 170.058 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9529 |
| Human Intestinal Absorption | HIA+ | 0.6980 |
| Caco-2 Permeability | Caco2+ | 0.5000 |
| P-glycoprotein Substrate | Non-substrate | 0.7754 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7768 |
| Non-inhibitor | 0.8414 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8676 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8303 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8825 |
| CYP450 2D6 Substrate | Non-substrate | 0.9013 |
| CYP450 3A4 Substrate | Non-substrate | 0.6992 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8334 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8223 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9416 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8117 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8715 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8900 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9496 |
| Non-inhibitor | 0.9700 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6455 |
| Fish Toxicity | High FHMT | 0.9205 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9407 |
| Honey Bee Toxicity | High HBT | 0.7305 |
| Biodegradation | Ready biodegradable | 0.8416 |
| Acute Oral Toxicity | II | 0.5788 |
| Carcinogenicity (Three-class) | Non-required | 0.6113 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2109 | LogS |
| Caco-2 Permeability | 0.5907 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6745 | LD50, mol/kg |
| Fish Toxicity | -0.6258 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8255 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acrylic acid ester - Dicarboxylic acid or derivatives - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire