oxybis[methylbenzenesulfonic acid] (CED0010022)

Record Information

Version

1.0

Creation Date

2016-06-03 13:26:08 UTC

Update Date

2026-08-28 06:25:40 UTC

Accession Number

CHEM045553

Identification

Common Name

oxybis[methylbenzenesulfonic acid]

Class

Small Molecule

Description

oxybis[methylbenzenesulfonic acid] is an organic compound with the chemical formula C14H14O7S2 and an average molecular weight of 358.38 g/mol. oxybis[methylbenzenesulfonic acid] belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from 19 recorded sources. These include aquatic systems and sediments, specifically groundwater, surface water, seawater, and freshwater. It is also found in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within the sector of wastewater, sanitation, and biosolids, it appears in industrial wastewater, wastewater treatment effluent, mine wastewater, and unspecified wastewater. Other recorded sources include appliances, HVAC, and refrigerants, such as water coolers and water heaters, as well as marine, shipping, and aquaculture sources, including ballast water and bilge water. Additionally, the compound is present in irrigation water used for agriculture and land management, along with two other sectors. Recorded exposure routes for the compound include inhalation, oral, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₇S₂

Average Molecular Mass

358.380 g/mol

Monoisotopic Mass

358.018 g/mol

CAS Registry Number

Not Available

IUPAC Name

3-methyl-5-(3-methyl-5-sulfophenoxy)benzene-1-sulfonic acid

Traditional Name

3-methyl-5-(3-methyl-5-sulfophenoxy)benzenesulfonic acid

SMILES

CC1=CC(OC2=CC(=CC(C)=C2)S(O)(=O)=O)=CC(=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C14H14O7S2/c1-9-3-11(7-13(5-9)22(15,16)17)21-12-4-10(2)6-14(8-12)23(18,19)20/h3-8H,1-2H3,(H,15,16,17)(H,18,19,20)

InChI Key

VGRKMGBGMTUWFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Phenoxy compound
Phenol ether
Toluene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Ether
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	0.15 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.63 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0a4i-0029000000-c071dd7a5fa0cfdb9915	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0adi-0479000000-98fb7cf1513f3a522c01	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ku-9400000000-30794d55f9154a2c442a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0009000000-86a0e11c1b879943a742	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2219000000-b93e98b7066e63087b06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0540-8900000000-16df61bfedea1b7952e4	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
5447.0	Log mg/kg	[3100:9700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
3	Irrigation water	Agriculture & land management	Not Available
27	Water Coolers	Appliances, HVAC & refrigerants	Not Available
43	Water heaters	Appliances, HVAC & refrigerants	Not Available
50	Groundwater	Aquatic systems & sediments	Not Available
51	Surface water	Aquatic systems & sediments	Not Available
52	Seawater	Aquatic systems & sediments	Not Available
53	Freshwater	Aquatic systems & sediments	Not Available
70	Stormwater runoff	Automotive & urban infrastructure	Not Available
88	Waterproofing sprays	Building & Construction	Not Available
115	Drinking water	Drinking water & water supply	Not Available
116	Tap water	Drinking water & water supply	Not Available
117	Bottled water	Drinking water & water supply	Not Available
118	Desalinated water	Drinking water & water supply	Not Available
181	Ballast water	Marine, shipping & aquaculture	Not Available
182	Bilge water	Marine, shipping & aquaculture	Not Available
468	Industrial wastewater	Wastewater, sanitation & biosolids	Not Available
470	Wastewater treatment effluent	Wastewater, sanitation & biosolids	Not Available
475	Mine wastewater	Wastewater, sanitation & biosolids	Not Available
477	Wastewater, unspecified	Wastewater, sanitation & biosolids	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	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	977.163
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	4261.47
Click to view 3D structure	Inhibitor of growth protein 2	Q9H160	Humans	Predicted (SEA)	60.8002
Click to view 3D structure	Beta-ketoacyl-ACP-synthase III	O77078	Plasmodium falciparum	Predicted (SEA)	24.9896
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	1232.9
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1720.47
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	1700.07
Click to view 3D structure	Trypsin-2	P07478	Humans	Predicted (SEA)	38.6132
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	1500.08
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	985.649
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1498.44
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	1501.48
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	4051.97
Click to view 3D structure	Matrix metalloproteinase-14	P50281	Humans	Predicted (SEA)	1152.87
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	1302.65
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	1304.91
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	1226.67
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	962.683
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	Q9D358	Mus musculus	Predicted (SEA)	11.2881
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	P41498	Rattus norvegicus	Predicted (SEA)	11.2881
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	1579.17
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2115.86
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	862.414
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	1118.77
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	1551.92