SODIUM 2-(4-METHOXYPHENOXY)PROPANOATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SODIUM 2-(4-METHOXYPHENOXY)PROPANOATE |
| FEMA Number | 3773 |
| CAS Reg.No.(or other ID) | 13794-15-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 151199 |
| IUPAC Name | 2-(4-methoxyphenoxy)propanoic acid |
| InChI | InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12) |
| InChI Key | MIEKOFWWHVOKQX-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)O)OC1=CC=C(C=C1)OC |
| Molecular Formula | C10H12O4 |
| Wikipedia | 2-(4-methoxyphenoxy)propanoic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 196.202 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 185.0 |
| 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 w A A A A A A A A A A A B A A A A G g A A C A A A C B S g k A I y D o A A B g C I A C D S C A I C C A A g I A A I i A F G C I g N J i K E M R 6 C e C C k w B E L q A f A Q A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 55.8 |
| Monoisotopic Mass | 196.074 |
| Exact Mass | 196.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.7140 |
| Human Intestinal Absorption | HIA+ | 0.9449 |
| Caco-2 Permeability | Caco2+ | 0.7613 |
| P-glycoprotein Substrate | Non-substrate | 0.6799 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9325 |
| Non-inhibitor | 0.9019 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8947 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7987 |
| CYP450 2D6 Substrate | Non-substrate | 0.8977 |
| CYP450 3A4 Substrate | Non-substrate | 0.6057 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8976 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9753 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9587 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9541 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9313 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9513 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9829 |
| Non-inhibitor | 0.9726 | |
| AMES Toxicity | Non AMES toxic | 0.8835 |
| Carcinogens | Non-carcinogens | 0.8485 |
| Fish Toxicity | High FHMT | 0.7375 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8956 |
| Honey Bee Toxicity | High HBT | 0.8351 |
| Biodegradation | Ready biodegradable | 0.8578 |
| Acute Oral Toxicity | III | 0.7160 |
| Carcinogenicity (Three-class) | Non-required | 0.6673 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1844 | LogS |
| Caco-2 Permeability | 0.8451 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1449 | LD50, mol/kg |
| Fish Toxicity | 1.6037 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0606 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | 2-phenoxypropionic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkyloxyphenoxypropionic acids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyloxyphenoxypropionic acid - Phenoxyacetate - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an alkyl group. |
From ClassyFire