2,2'-dithiodi(benzoic acid) (CED0176186)

Record Information

Version

1.0

Creation Date

2016-06-03 10:02:35 UTC

Update Date

2026-08-19 04:14:39 UTC

SynCED ID

CED0176186

Secondary Accession Numbers

CHEM042636

Identification

Common Name

2,2'-dithiodi(benzoic acid)

Class

Small Molecule

Description

2,2'-dithiodi(benzoic acid) is an organic compound with the chemical formula C14H10O4S2 and an average molecular weight of 306.35 g/mol. 2,2'-dithiodi(benzoic acid) belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from six recorded sources. These include electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials and electrodes. It is also associated with food, food processing and cookware, including the preparation of wine or sparkling wine and fermentation processes for beer. Additionally, it has been identified in drinking water and water supply, as well as in household cleaning and consumer products, specifically perfumes within detergents and soaps. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Dithiodibenzoate	Generator
4,4'-Dithiodibenzoic acid	MeSH
Dithiodibenzoic acid	MeSH
2-[(2-Carboxyphenyl)disulfanyl]benzoate	Generator
2-[(2-Carboxyphenyl)disulphanyl]benzoate	Generator
2-[(2-Carboxyphenyl)disulphanyl]benzoic acid	Generator

Chemical Formula

C₁₄H₁₀O₄S₂

Average Molecular Mass

306.350 g/mol

Monoisotopic Mass

306.002 g/mol

CAS Registry Number

119-80-2

IUPAC Name

2-[(2-carboxyphenyl)disulfanyl]benzoic acid

Traditional Name

benzoic acid, 2,2'-dithiobis-

SMILES

OC(=O)C1=CC=CC=C1SSC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChI Key

LBEMXJWGHIEXRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

O-sulfanylbenzoic acids

Alternative Parents

Substituents

O-sulfanylbenzoic acid
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Organic disulfide
Sulfenyl compound
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
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	0.046 g/L	ALOGPS
logP	3.01	ALOGPS
logP	3.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.97 m³·mol⁻¹	ChemAxon
Polarizability	27.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0a4r-1079000000-f1aeb8c5fcf5cb687636	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0093000000-c7648f9b71c5deb60862	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-9000000000-dd0346f3c74ebe5682e0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0029000000-b01f82caafa09d77f750	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0j4i-0193000000-5827025d953359a179e1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0329-4491000000-29703d56b7156759ba3c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2048.0 Log mg/kg [1200:3600]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
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	Not Available
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	Not Available
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	Not Available
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	Not Available
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	Not Available
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	Not Available
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	Not Available
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	Not Available
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	Not Available
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	Not Available
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	Not Available
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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Nicotinate phosphoribosyltransferase	Q6XQN6	Humans	Predicted (SEA)	Prediction Confidence Score 0.421 Applicability Domain 0.52 Statistical Significance 1.00e-05 Supporting Reference Compounds 12 E-value 0.0778492
Click to view 3D structure	Advanced glycosylation end product-specific receptor	Q63495	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.4 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.52 Statistical Significance 0.0074 Supporting Reference Compounds 332 E-value 57.5306
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 0.52 Statistical Significance 0.0109 Supporting Reference Compounds 472 E-value 85.0892
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.52 Statistical Significance 0.0098 Supporting Reference Compounds 407 E-value 76.5258
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.433 Statistical Significance 0.0012 Supporting Reference Compounds 40 E-value 9.49761
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.433 Statistical Significance 0.0014 Supporting Reference Compounds 57 E-value 10.7432
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.419 Statistical Significance 0.0051 Supporting Reference Compounds 201 E-value 39.6253
Click to view 3D structure	Eukaryotic peptide chain release factor GTP-binding subunit	P05453	Saccharomyces cerevisiae	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.35 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Carbonic anhydrase 15	Q99N23	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.52 Statistical Significance 0.0031 Supporting Reference Compounds 78 E-value 23.8997
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.346 Applicability Domain 0.419 Statistical Significance 0.0034 Supporting Reference Compounds 136 E-value 26.3909
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.433 Statistical Significance 0.0156 Supporting Reference Compounds 372 E-value 121.133
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Metallo beta-lactamase	Q6TUJ4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.333 Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.36 Statistical Significance 5.70e-04 Supporting Reference Compounds 40 E-value 4.43741
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.316 Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 18.2167
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.36 Statistical Significance 0.002 Supporting Reference Compounds 55 E-value 15.8034
Click to view 3D structure	Aldo-keto reductase family 1 member C1	Q04828	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.361 Statistical Significance 0.0014 Supporting Reference Compounds 29 E-value 10.821
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.419 Statistical Significance 0.0052 Supporting Reference Compounds 106 E-value 40.3259
Click to view 3D structure	HTH-type transcriptional regulator MgrA	P0C1S0	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.303 Statistical Significance 4.00e-04 Supporting Reference Compounds 1 E-value 3.11397
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.343 Statistical Significance 0.0193 Supporting Reference Compounds 242 E-value 150.483
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.415 Statistical Significance 0.0012 Supporting Reference Compounds 70 E-value 9.73115
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.343 Statistical Significance 0.0155 Supporting Reference Compounds 172 E-value 120.822
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.342 Statistical Significance 0.1061 Supporting Reference Compounds 967 E-value 826.214
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.343 Statistical Significance 0.0179 Supporting Reference Compounds 165 E-value 139.584