2-[[2-[bis(carboxymethylsulfanyl)methyl]phenyl]-(carboxymethylsulfanyl)methyl]sulfanylacetic acid (CED0170131)

Record Information

Version

1.0

Creation Date

2026-08-19 16:08:49 UTC

Update Date

2026-08-19 16:08:49 UTC

SynCED ID

CED0170131

Secondary Accession Numbers

CHEM189125

Identification

Common Name

2-[[2-[bis(carboxymethylsulfanyl)methyl]phenyl]-(carboxymethylsulfanyl)methyl]sulfanylacetic acid

Class

Small Molecule

Description

2-[[2-[bis(carboxymethylsulfanyl)methyl]phenyl]-(carboxymethylsulfanyl)methyl]sulfanylacetic acid belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid has the chemical formula C16H18O8S4 and an average molecular weight of 466.60 g/mol. It is found in or released from one recorded source: electrical and electronic equipment, specifically thin magnetic films.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈O₈S₄

Average Molecular Mass

466.600 g/mol

Monoisotopic Mass

465.988 g/mol

CAS Registry Number

51865-21-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C16H18O8S4/c17-11(18)5-25-15(26-6-12(19)20)9-3-1-2-4-10(9)16(27-7-13(21)22)28-8-14(23)24/h1-4,15-16H,5-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

InChI Key

VGQNYXDTZUDPEI-UHFFFAOYSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3453.0 Log mg/kg [1900:6100]	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
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem

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	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	Prediction Confidence Score 0.334 Applicability Domain 0.343 Statistical Significance 9.20e-04 Supporting Reference Compounds 2 E-value 7.16213
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.343 Statistical Significance 0.0014 Supporting Reference Compounds 9 E-value 10.7432
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.293 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 38 E-value 138.105
Click to view 3D structure	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.293 Low confidence Statistical Significance 0.0194 Supporting Reference Compounds 51 E-value 151.417
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.306 Statistical Significance 0.0556 Supporting Reference Compounds 332 E-value 432.92
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.286 Low confidence Statistical Significance 0.0218 Supporting Reference Compounds 34 E-value 169.556
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 1 E-value 81.3524
Click to view 3D structure	Glutamyl aminopeptidase	P16406	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.273 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 18.2946
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.294 Low confidence Statistical Significance 0.1447 Supporting Reference Compounds 553 E-value 1126.79
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.306 Statistical Significance 0.0914 Supporting Reference Compounds 472 E-value 711.853
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.321 Statistical Significance 0.0022 Supporting Reference Compounds 40 E-value 17.5161
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.321 Statistical Significance 0.0068 Supporting Reference Compounds 55 E-value 53.3267
Click to view 3D structure	Protein-S-isoprenylcysteine O-methyltransferase	P32584	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.3 Statistical Significance 0.056 Supporting Reference Compounds 198 E-value 435.8
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.395 Statistical Significance 0.0027 Supporting Reference Compounds 50 E-value 20.7857
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.333 Statistical Significance 0.0289 Supporting Reference Compounds 136 E-value 224.906
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	Carboxypeptidase A1	P15085	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.343 Statistical Significance 0.0115 Supporting Reference Compounds 13 E-value 89.838
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.3 Statistical Significance 0.1033 Supporting Reference Compounds 400 E-value 804.416
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.344 Statistical Significance 0.0167 Supporting Reference Compounds 84 E-value 130.242
Click to view 3D structure	Solute carrier family 15 member 1	P46059	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.3 Statistical Significance 0.0125 Supporting Reference Compounds 3 E-value 97.3115
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.3 Statistical Significance 0.0804 Supporting Reference Compounds 269 E-value 625.596
Click to view 3D structure	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.321 Statistical Significance 0.0022 Supporting Reference Compounds 12 E-value 17.3604
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.286 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 69 E-value 49.1229
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.286 Low confidence Statistical Significance 0.0644 Supporting Reference Compounds 343 E-value 501.115