SODIUM 4-METHOXYBENZOYLOXYACETATE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | SODIUM 4-METHOXYBENZOYLOXYACETATE |
| CAS number: | 10414-68-3 |
| JECFA number: | 1883 |
| FEMA number: | 4016 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2008 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 69 |
| Specs Code: | N |
| Report: | RS 952-JECFA 69/117 |
| Tox Monograph: | FAS 60-JECFA 69/625 |
| Specification: | FAO JECFA Monographs 5/105 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 193458 |
| IUPAC Name | 2-(4-methoxybenzoyl)oxyacetic acid |
| InChI | InChI=1S/C10H10O5/c1-14-8-4-2-7(3-5-8)10(13)15-6-9(11)12/h2-5H,6H2,1H3,(H,11,12) |
| InChI Key | MZSAEUPZUUESSL-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)C(=O)OCC(=O)O |
| Molecular Formula | C10H10O5 |
| Wikipedia | 4-methoxybenzoyloxyacetic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.185 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Complexity | 230.0 |
| 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 D A S g m A I y D o A A B g C I A i D S C A I C C A A k I A A I i A F G C M g N J j K E N R 6 C M S A k w B E L q Y e I 7 C z O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 72.8 |
| Monoisotopic Mass | 210.053 |
| Exact Mass | 210.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.5921 |
| Human Intestinal Absorption | HIA+ | 0.8854 |
| Caco-2 Permeability | Caco2+ | 0.5383 |
| P-glycoprotein Substrate | Non-substrate | 0.6135 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8362 |
| Non-inhibitor | 0.7885 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8835 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9155 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7884 |
| CYP450 2D6 Substrate | Non-substrate | 0.9003 |
| CYP450 3A4 Substrate | Non-substrate | 0.6286 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9433 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9430 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9759 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9737 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9764 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9654 |
| Non-inhibitor | 0.9615 | |
| AMES Toxicity | Non AMES toxic | 0.9043 |
| Carcinogens | Non-carcinogens | 0.8890 |
| Fish Toxicity | High FHMT | 0.7187 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9842 |
| Honey Bee Toxicity | High HBT | 0.6904 |
| Biodegradation | Ready biodegradable | 0.9386 |
| Acute Oral Toxicity | III | 0.7993 |
| Carcinogenicity (Three-class) | Non-required | 0.7240 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4655 | LogS |
| Caco-2 Permeability | 0.2882 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9680 | LD50, mol/kg |
| Fish Toxicity | 1.0218 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0269 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Methoxybenzoic acids and derivatives |
| Direct Parent | P-methoxybenzoic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
From ClassyFire