1,4-dioxo-1,4-di(propan-2-yloxy)butane-2-sulfonic acid (CED0231229)

Record Information

Version

1.0

Creation Date

2026-08-26 19:04:02 UTC

Update Date

2026-08-26 19:04:02 UTC

SynCED ID

CED0231229

Secondary Accession Numbers

CHEM275058

Identification

Common Name

1,4-dioxo-1,4-di(propan-2-yloxy)butane-2-sulfonic acid

Class

Small Molecule

Description

1,4-dioxo-1,4-di(propan-2-yloxy)butane-2-sulfonic acid belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C10H18O7S and an average molecular weight of 282.31 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₇S

Average Molecular Mass

Not Available

Monoisotopic Mass

282.077 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)OC(=O)CC(C(=O)OC(C)C)S(=O)(=O)O

InChI Identifier

InChI=1S/C10H18O7S/c1-6(2)16-9(11)5-8(18(13,14)15)10(12)17-7(3)4/h6-8H,5H2,1-4H3,(H,13,14,15)

InChI Key

VPVWRAFWLWXZRJ-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
5409.0 Log mg/kg [3000:9600]	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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.6774
Click to view 3D structure	Aspartate-semialdehyde dehydrogenase	O25801	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.32987
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.208 Low confidence Statistical Significance 0.5692 Supporting Reference Compounds 400 E-value 4431.49
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.208 Low confidence Statistical Significance 0.5303 Supporting Reference Compounds 292 E-value 4128.5
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.245 Low confidence Statistical Significance 0.5444 Supporting Reference Compounds 258 E-value 4238.42
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.208 Low confidence Statistical Significance 0.4655 Supporting Reference Compounds 198 E-value 3623.65
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.204 Low confidence Statistical Significance 0.54 Supporting Reference Compounds 258 E-value 4203.62
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.204 Low confidence Statistical Significance 0.5761 Supporting Reference Compounds 269 E-value 4484.97
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.204 Low confidence Statistical Significance 0.4879 Supporting Reference Compounds 200 E-value 3798.42
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.243 Low confidence Statistical Significance 0.7219 Supporting Reference Compounds 373 E-value 5620.09
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.304 Statistical Significance 0.5808 Supporting Reference Compounds 296 E-value 4521.4
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.233 Low confidence Statistical Significance 0.6616 Supporting Reference Compounds 472 E-value 5150.35
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.243 Low confidence Statistical Significance 0.4018 Supporting Reference Compounds 172 E-value 3127.83
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.204 Low confidence Statistical Significance 0.4678 Supporting Reference Compounds 176 E-value 3641.79
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.233 Low confidence Statistical Significance 0.6257 Supporting Reference Compounds 407 E-value 4870.71
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.196 Low confidence Statistical Significance 0.5063 Supporting Reference Compounds 136 E-value 3941.43
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.233 Low confidence Statistical Significance 0.6272 Supporting Reference Compounds 372 E-value 4882.55
Click to view 3D structure	Protein kinase C alpha type	P04409	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.289 Low confidence Statistical Significance 9.70e-04 Supporting Reference Compounds 8 E-value 7.55137
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.243 Low confidence Statistical Significance 0.7281 Supporting Reference Compounds 297 E-value 5668.2
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.304 Statistical Significance 0.5847 Supporting Reference Compounds 141 E-value 4552.23
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.7376
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.2 Low confidence Statistical Significance 0.1486 Supporting Reference Compounds 40 E-value 1157.23
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.2 Low confidence Statistical Significance 0.0667 Supporting Reference Compounds 21 E-value 519.488
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.196 Low confidence Statistical Significance 0.5204 Supporting Reference Compounds 105 E-value 4051.12
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.233 Low confidence Statistical Significance 0.6394 Supporting Reference Compounds 242 E-value 4977.6