METHYL ACRYLATE
General Information
| Mainterm | METHYL ACRYLATE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 96-33-3 |
| Regnum |
175.105 175.300 175.320 176.170 176.180 177.1010 175.360 175.365 177.1200 177.1630 177.1480 177.1650 177.2420 177.1340 177.2000 177.1990 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7294 |
| IUPAC Name | methyl prop-2-enoate |
| InChI | InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3 |
| InChI Key | BAPJBEWLBFYGME-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)C=C |
| Molecular Formula | C4H6O2 |
| Wikipedia | methyl acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.09 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 65.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 A A A A C A C A 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 A A I A A A 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 | 26.3 |
| Monoisotopic Mass | 86.037 |
| Exact Mass | 86.037 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9707 |
| Human Intestinal Absorption | HIA+ | 0.9864 |
| Caco-2 Permeability | Caco2+ | 0.6481 |
| P-glycoprotein Substrate | Non-substrate | 0.8242 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9178 |
| Non-inhibitor | 0.9290 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9179 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5194 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8139 |
| CYP450 2D6 Substrate | Non-substrate | 0.9385 |
| CYP450 3A4 Substrate | Non-substrate | 0.7386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8252 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9376 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9735 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9189 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9618 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9370 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9646 |
| Non-inhibitor | 0.9878 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Carcinogens | 0.6071 |
| Fish Toxicity | High FHMT | 0.8995 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5131 |
| Honey Bee Toxicity | High HBT | 0.8722 |
| Biodegradation | Ready biodegradable | 0.7666 |
| Acute Oral Toxicity | II | 0.5547 |
| Carcinogenicity (Three-class) | Non-required | 0.6180 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2828 | LogS |
| Caco-2 Permeability | 1.3945 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1914 | LD50, mol/kg |
| Fish Toxicity | 0.9693 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1698 | 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 - Methyl 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