POLY(ACRYLIC ACID)
General Information
| Mainterm | POLY(ACRYLIC ACID) |
| CAS Reg.No.(or other ID) | 9003-01-4 |
| Regnum |
175.105 175.300 175.320 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6581 |
| IUPAC Name | prop-2-enoic acid |
| InChI | InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) |
| InChI Key | NIXOWILDQLNWCW-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=O)O |
| Molecular Formula | C3H4O2 |
| Wikipedia | acrylate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 72.063 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 55.9 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 A g A A A C A A A A 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 A B A A A A A A A A A A A A A A A E 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 | 37.3 |
| Monoisotopic Mass | 72.021 |
| Exact Mass | 72.021 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9611 |
| Human Intestinal Absorption | HIA+ | 0.9681 |
| Caco-2 Permeability | Caco2+ | 0.6547 |
| P-glycoprotein Substrate | Non-substrate | 0.8742 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9755 |
| Non-inhibitor | 0.9864 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9402 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.4376 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8249 |
| CYP450 2D6 Substrate | Non-substrate | 0.9440 |
| CYP450 3A4 Substrate | Non-substrate | 0.8076 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9195 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9576 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9634 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9637 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9391 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9849 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9738 |
| Non-inhibitor | 0.9899 | |
| AMES Toxicity | Non AMES toxic | 0.9341 |
| Carcinogens | Carcinogens | 0.6353 |
| Fish Toxicity | High FHMT | 0.8853 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7711 |
| Honey Bee Toxicity | High HBT | 0.8301 |
| Biodegradation | Ready biodegradable | 0.8294 |
| Acute Oral Toxicity | I | 0.7161 |
| Carcinogenicity (Three-class) | Non-required | 0.7289 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1827 | LogS |
| Caco-2 Permeability | 1.4653 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4306 | LD50, mol/kg |
| Fish Toxicity | 0.7613 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2729 | 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 acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acrylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 acids. These are organic compounds containing acrylic acid CH2=CHCO2H. |
From ClassyFire