2-HYDROXYETHYL ACRYLATE
General Information
| Mainterm | 2-HYDROXYETHYL ACRYLATE |
| CAS Reg.No.(or other ID) | 818-61-1 |
| Regnum |
175.105 176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 13165 |
| IUPAC Name | 2-hydroxyethyl prop-2-enoate |
| InChI | InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2 |
| InChI Key | OMIGHNLMNHATMP-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)OCCO |
| Molecular Formula | C5H8O3 |
| Wikipedia | 2-hydroxyethyl acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.116 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 87.7 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A A A C A C g g A I A 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 B F A A A I A A C A A A A A A A D 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 | 46.5 |
| Monoisotopic Mass | 116.047 |
| Exact Mass | 116.047 |
| 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 | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9130 |
| Human Intestinal Absorption | HIA+ | 0.8934 |
| Caco-2 Permeability | Caco2+ | 0.5491 |
| P-glycoprotein Substrate | Non-substrate | 0.7490 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7952 |
| Non-inhibitor | 0.8213 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8907 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6998 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8471 |
| CYP450 2D6 Substrate | Non-substrate | 0.8966 |
| CYP450 3A4 Substrate | Non-substrate | 0.7668 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8671 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9601 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9168 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8983 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9593 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9646 |
| Non-inhibitor | 0.9436 | |
| AMES Toxicity | Non AMES toxic | 0.9301 |
| Carcinogens | Non-carcinogens | 0.6391 |
| Fish Toxicity | High FHMT | 0.7367 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5532 |
| Honey Bee Toxicity | High HBT | 0.7383 |
| Biodegradation | Ready biodegradable | 0.8519 |
| Acute Oral Toxicity | III | 0.8038 |
| Carcinogenicity (Three-class) | Non-required | 0.7103 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4690 | LogS |
| Caco-2 Permeability | 0.9267 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2950 | LD50, mol/kg |
| Fish Toxicity | 0.8061 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3891 | 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 - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - 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