(R)-2-(4-hydroxyphenoxy)propanoic acid (CED0020206)

Record Information

Version

1.0

Creation Date

2016-06-03 12:16:52 UTC

Update Date

2026-03-31 17:24:13 UTC

Accession Number

CHEM044471

Identification

Common Name

(R)-2-(4-hydroxyphenoxy)propanoic acid

Class

Small Molecule

Description

(R)-2-(4-hydroxyphenoxy)propanoic acid is an organic compound with the chemical formula C9H10O4 and an average molecular weight of 182.18 g/mol. (R)-2-(4-hydroxyphenoxy)propanoic acid belongs to the 2-phenoxypropionic acids, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, this compound is utilized as a softener and conditioner. It has been identified in two recorded sources: drinking water (Drinking water & water supply) and the preparation of malt (Food, food processing & cookware). The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-2-(4-Hydroxyphenoxy)propanoate	Generator

Chemical Formula

C₉H₁₀O₄

Average Molecular Mass

182.175 g/mol

Monoisotopic Mass

182.058 g/mol

CAS Registry Number

94050-90-5

IUPAC Name

(2R)-2-(4-hydroxyphenoxy)propanoic acid

Traditional Name

(2R)-2-(4-hydroxyphenoxy)propanoic acid

SMILES

[H][C@](C)(OC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C9H10O4/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6,10H,1H3,(H,11,12)/t6-/m1/s1

InChI Key

AQIHDXGKQHFBNW-ZCFIWIBFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-phenoxypropionic acids. These are aromatic compounds hat contain a phenol ether attached to the C2-atom of a phenylpropionic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

2-phenoxypropionic acids

Alternative Parents

Substituents

2-phenoxypropionic acid
Phenoxyacetate
4-alkoxyphenol
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.44 g/L	ALOGPS
logP	1.64	ALOGPS
logP	1.56	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.08 m³·mol⁻¹	ChemAxon
Polarizability	17.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0900000000-2a6e762bc7b292c0dfd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-e13b9ec96a15cc0f63fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01si-9300000000-b4c4d277511ea3653f22	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-6c79d289eed13b2be1fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-0900000000-d62d171efa1d0438e03a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4900000000-2339561ef5f9dff7d142	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2591.0	Log mg/kg	[1500:4600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	0.389246
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	129.152
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	93.4969
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	64.4592
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	115.84
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	117.552
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	57.0635
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	15.1027
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	35.4992
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	61.5787
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	49.9014
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	30.5169
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	95.3653
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	32.9302
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	84.5443
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	116.229
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	52.6261
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	48.033
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	99.1021
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	109.067
Click to view 3D structure	Tyrosinase	P14679	Humans	Predicted (SEA)	11.1324
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	26.313
Click to view 3D structure	Succinate-semialdehyde dehydrogenase, mitochondrial	P51649	Humans	Predicted (SEA)	1.79053
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	73.1783
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	358.262