Relevant Data

Food Additives Approved in the United States

Flavouring Substances Approved by European Union:

  • Sodium 2-(4-methoxyphenoxy)propionate [show]

General Information

Synonyms: ORP 178, PROPANOIC ACID, 2-(4-METHOXYPHENOXY), SODIUM SALT
Chemical Names: SODIUM 2-(4-METHOXYPHENOXY)PROPIONATE
CAS number: 13794-15-5
JECFA number: 1029
FEMA number: 3773
Functional Class: Flavouring Agent
FLAVOURING_AGENT

From apps.who.int


Evaluations

Evaluation year: 2002
ADI: No safety concern at current levels of intake when used as a flavouring agent
Report: TRS 913-JECFA 59/53
Tox Monograph: FAS 50-JECFA 59/215
Specification: COMPENDIUM ADDENDUM 10/FNP 52 Add.10/60

From apps.who.int


Computed Descriptors

Download SDF
2D Structure
CID151199
IUPAC Name2-(4-methoxyphenoxy)propanoic acid
InChIInChI=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 KeyMIEKOFWWHVOKQX-UHFFFAOYSA-N
Canonical SMILESCC(C(=O)O)OC1=CC=C(C=C1)OC
Molecular FormulaC10H12O4
Wikipedia2-(4-methoxyphenoxy)propanoic acid

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight196.202
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Complexity185.0
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 Area55.8
Monoisotopic Mass196.074
Exact Mass196.074
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7140
Human Intestinal AbsorptionHIA+0.9449
Caco-2 PermeabilityCaco2+0.7613
P-glycoprotein SubstrateNon-substrate0.6799
P-glycoprotein InhibitorNon-inhibitor0.9325
Non-inhibitor0.9019
Renal Organic Cation TransporterNon-inhibitor0.9054
Distribution
Subcellular localizationMitochondria0.8947
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7987
CYP450 2D6 SubstrateNon-substrate0.8977
CYP450 3A4 SubstrateNon-substrate0.6057
CYP450 1A2 InhibitorNon-inhibitor0.8976
CYP450 2C9 InhibitorNon-inhibitor0.9753
CYP450 2D6 InhibitorNon-inhibitor0.9587
CYP450 2C19 InhibitorNon-inhibitor0.9541
CYP450 3A4 InhibitorNon-inhibitor0.9313
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9513
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9829
Non-inhibitor0.9726
AMES ToxicityNon AMES toxic0.8835
CarcinogensNon-carcinogens0.8485
Fish ToxicityHigh FHMT0.7375
Tetrahymena Pyriformis ToxicityHigh TPT0.8956
Honey Bee ToxicityHigh HBT0.8351
BiodegradationReady biodegradable0.8578
Acute Oral ToxicityIII0.7160
Carcinogenicity (Three-class)Non-required0.6673

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.1844LogS
Caco-2 Permeability0.8451LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1449LD50, mol/kg
Fish Toxicity1.6037pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0606pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassBenzenoids
ClassBenzene and substituted derivatives
Subclass2-phenoxypropionic acids
Intermediate Tree NodesNot available
Direct ParentAlkyloxyphenoxypropionic acids
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAlkyloxyphenoxypropionic 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
DescriptionThis 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