(2S)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid (CED0063479)

Record Information

Version

1.0

Creation Date

2026-04-06 09:08:47 UTC

Update Date

2026-08-18 23:14:56 UTC

SynCED ID

CED0063479

Secondary Accession Numbers

CHEM121197

Identification

Common Name

(2S)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid

Class

Small Molecule

Description

(2S)-2-[6-(Sulfooxy)naphthalen-2-yl]propanoic acid belongs to the naphthalenes, a class of benzenoids within the organic compounds. This compound has the chemical formula C13H12O6S and an average molecular weight of 296.30 g/mol. It has been identified in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with cell phones, capacitors, batteries, printed circuit boards, and wires and cables, among one other source. In the textiles, leather, and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. It is also linked to food packaging in the food, food processing, and cookware sector, and medical devices in the healthcare, pharmaceuticals, and veterinary products sector. Additionally, the compound is present in lubricants used within the energy, oil, and gas sector as well as the industrial manufacturing and chemical processing sector, with one other sector also recorded. Recorded routes of exposure for this substance include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₆S

Average Molecular Mass

296.300 g/mol

Monoisotopic Mass

296.035 g/mol

CAS Registry Number

69391-09-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1

InChI Key

BNKMSCMOWGCUOF-QMMMGPOBSA-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	splash10-0uk9-1590000000-e5f57771473abd51e301	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	splash10-0udj-0390000000-a1a1d200168e759f83df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xs-0910000000-f66a42f401af25cb9608	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0g4i-0910000000-15239bd053e382cd3efb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-dee964666975f302b044	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0090000000-b6e9f50e09dede528853	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0g2d-1950000000-6e00dfc5fc3723667e7d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3803.0 Log mg/kg [2100:6800]	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	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.516 Applicability Domain 0.676 Statistical Significance 2.50e-04 Supporting Reference Compounds 136 E-value 1.94623
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.514 Applicability Domain 0.676 Statistical Significance 3.90e-04 Supporting Reference Compounds 57 E-value 3.03612
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.514 Applicability Domain 0.676 Statistical Significance 3.00e-04 Supporting Reference Compounds 40 E-value 2.33548
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.504 Applicability Domain 0.676 Statistical Significance 5.90e-04 Supporting Reference Compounds 201 E-value 4.5931
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.456 Applicability Domain 0.676 Statistical Significance 5.20e-04 Supporting Reference Compounds 106 E-value 4.04816
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.676 Statistical Significance 7.00e-05 Supporting Reference Compounds 26 E-value 0.544945
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.406 Applicability Domain 0.676 Statistical Significance 1.40e-04 Supporting Reference Compounds 50 E-value 1.08989
Click to view 3D structure	Solute carrier family 22 member 6	O35956	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.676 Statistical Significance 1.00e-05 Supporting Reference Compounds 9 E-value 0.0778492
Click to view 3D structure	Prostaglandin G/H synthase 1	Q63921	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.347 Applicability Domain 0.391 Statistical Significance 1.20e-04 Supporting Reference Compounds 7 E-value 0.934191
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.676 Statistical Significance 0.0122 Supporting Reference Compounds 215 E-value 94.8982
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.333 Statistical Significance 0.0076 Supporting Reference Compounds 102 E-value 59.2433
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.386 Statistical Significance 0.1206 Supporting Reference Compounds 1301 E-value 939.251
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.391 Statistical Significance 0.0024 Supporting Reference Compounds 43 E-value 18.8395
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.347 Statistical Significance 0.1651 Supporting Reference Compounds 1245 E-value 1285.13
Click to view 3D structure	ATP-binding cassette sub-family C member 4	O15439	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.353 Statistical Significance 6.80e-04 Supporting Reference Compounds 30 E-value 5.29375
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.391 Statistical Significance 0.0121 Supporting Reference Compounds 84 E-value 93.8862
Click to view 3D structure	Aldo-keto reductase family 1 member C4	P17516	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.391 Statistical Significance 0.003 Supporting Reference Compounds 20 E-value 23.0434
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.391 Statistical Significance 3.90e-04 Supporting Reference Compounds 13 E-value 3.03612
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.391 Statistical Significance 0.0083 Supporting Reference Compounds 49 E-value 65.0041
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.41 Statistical Significance 0.0272 Supporting Reference Compounds 182 E-value 211.516
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.294 Low confidence Statistical Significance 0.0702 Supporting Reference Compounds 269 E-value 546.579
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P12527	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.41 Statistical Significance 0.0151 Supporting Reference Compounds 78 E-value 117.397
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.294 Low confidence Statistical Significance 0.1094 Supporting Reference Compounds 400 E-value 851.359
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.294 Low confidence Statistical Significance 0.067 Supporting Reference Compounds 176 E-value 521.745
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.294 Low confidence Statistical Significance 0.4389 Supporting Reference Compounds 1538 E-value 3416.57