(2S,3S,4S,5R)-4-[4-[3-(1-Carboxyethyl)phenoxy]phenoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid (CED0133115)

Record Information

Version

1.0

Creation Date

2026-04-06 09:43:30 UTC

Update Date

2026-08-21 18:49:57 UTC

SynCED ID

CED0133115

Secondary Accession Numbers

CHEM121975

Identification

Common Name

(2S,3S,4S,5R)-4-[4-[3-(1-Carboxyethyl)phenoxy]phenoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid

Class

Small Molecule

Description

(2S,3S,4S,5R)-4-[4-[3-(1-Carboxyethyl)phenoxy]phenoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This compound has the chemical formula C21H22O10 and an average molecular weight of 434.40 g/mol. It has been identified in or released from 13 recorded sources across multiple sectors. Within Electrical & Electronic Equipment, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. It is also present in the Textiles, leather & furnishings sector, specifically in synthetic textiles as well as carpets and rugs. Other sources include food packaging from the Food, food processing & cookware sector, medical devices from the Healthcare, pharmaceuticals & veterinary products sector, and lubricants used in both the Energy, oil & gas and Industrial manufacturing & chemical processing sectors, along with one additional sector. Recorded routes of exposure for this compound include inhalation, oral intake, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₁₀

Average Molecular Mass

434.400 g/mol

Monoisotopic Mass

434.121 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C21H22O10/c1-10(19(24)25)11-3-2-4-14(9-11)29-12-5-7-13(8-6-12)30-17-15(22)18(20(26)27)31-21(28)16(17)23/h2-10,15-18,21-23,28H,1H3,(H,24,25)(H,26,27)/t10?,15-,16+,17-,18-,21?/m0/s1

InChI Key

FPPVBAMKHUAIOP-OYQCQVHHSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0909-4119100000-ba2bce46b382c64213c5	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01q0-3140097000-dc911469b73dfb893c87	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014r-0005900000-330ffae6410df13034d7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014s-1129300000-8389f1a889dedbf07951	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pba-1973000000-d93b2b3c0998b3c477a4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-0009500000-148a3e80c4d36996d158	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-060c-3049200000-20ca038eb63bcad5fc88	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3690000000-cdcc397024e5596fe3fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-0009500000-c0fe85ca7532696fa237	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0095200000-9ba82a9bb37d749bd792	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05n1-0942000000-6dbf7e2ca3ff9db1f945	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-0019600000-2419e1586a8893cfaec1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05bf-5529000000-1d602392914a15dfb790	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-7592000000-0f6c4a25b34938555423	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
4008.0 Log mg/kg [2300:7100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.357 Statistical Significance 0.0023 Supporting Reference Compounds 57 E-value 17.9053
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.357 Statistical Significance 0.0018 Supporting Reference Compounds 40 E-value 14.2464
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.364 Statistical Significance 0.0042 Supporting Reference Compounds 136 E-value 32.541
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.336 Applicability Domain 0.364 Statistical Significance 0.0069 Supporting Reference Compounds 201 E-value 53.4046
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.364 Statistical Significance 0.0036 Supporting Reference Compounds 106 E-value 28.3371
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.364 Statistical Significance 5.40e-04 Supporting Reference Compounds 26 E-value 4.20386
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.364 Statistical Significance 0.0042 Supporting Reference Compounds 50 E-value 32.6188
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.289 Low confidence Statistical Significance 0.016 Supporting Reference Compounds 102 E-value 124.559
Click to view 3D structure	Prostaglandin G/H synthase 1	Q63921	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.3 Statistical Significance 3.50e-04 Supporting Reference Compounds 7 E-value 2.72472
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.364 Statistical Significance 0.259 Supporting Reference Compounds 1301 E-value 2016.29
Click to view 3D structure	Solute carrier family 22 member 6	O35956	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.364 Statistical Significance 4.90e-04 Supporting Reference Compounds 9 E-value 3.81461
Click to view 3D structure	Alpha-L-iduronidase	P35475	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.267 Low confidence Statistical Significance 3.70e-04 Supporting Reference Compounds 1 E-value 2.88042
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.289 Low confidence Statistical Significance 0.056 Supporting Reference Compounds 106 E-value 436.189
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.253 Low confidence Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.264 Low confidence Statistical Significance 0.1478 Supporting Reference Compounds 400 E-value 1150.61
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.264 Low confidence Statistical Significance 0.1279 Supporting Reference Compounds 292 E-value 995.614
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.257 Low confidence Statistical Significance 0.4975 Supporting Reference Compounds 1245 E-value 3873.0
Click to view 3D structure	Kynurenine--oxoglutarate transaminase 1	Q16773	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.6541
Click to view 3D structure	Niemann-Pick C1-like 1 protein	A0MJA4	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Niemann-Pick C1-like 1 protein	A0MJA5	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.26 Low confidence Statistical Significance 0.0346 Supporting Reference Compounds 76 E-value 269.047
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.264 Low confidence Statistical Significance 0.1321 Supporting Reference Compounds 258 E-value 1028.31
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.264 Low confidence Statistical Significance 0.14 Supporting Reference Compounds 269 E-value 1089.81
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.254 Low confidence Statistical Significance 0.3917 Supporting Reference Compounds 834 E-value 3049.2