1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CED0313110)

Record Information

Version

1.0

Creation Date

2026-09-01 12:32:32 UTC

Update Date

2026-09-01 12:32:32 UTC

SynCED ID

CED0313110

Secondary Accession Numbers

CHEM358960

Identification

Common Name

1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

Class

Small Molecule

Description

1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid is a chemical compound with the formula C8H12O3S and an average molecular weight of 188.25 g/mol. It has been found in or released from one recorded source: household cleaning and consumer products, specifically soap dispensers.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₂O₃S

Average Molecular Mass

Not Available

Monoisotopic Mass

188.051 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1C=CC=CC1(C)S(=O)(=O)O

InChI Identifier

InChI=1S/C8H12O3S/c1-7-5-3-4-6-8(7,2)12(9,10)11/h3-7H,1-2H3,(H,9,10,11)

InChI Key

GDJZZWYLFXAGFH-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
3340.0 Log mg/kg [1900:5900]	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
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
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
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000564	Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.	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
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	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
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	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.212 Low confidence Statistical Significance 0.8543 Supporting Reference Compounds 125 E-value 6650.74
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.212 Low confidence Statistical Significance 0.9034 Supporting Reference Compounds 226 E-value 7032.9
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.212 Low confidence Statistical Significance 0.9038 Supporting Reference Compounds 227 E-value 7036.01
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.185 Low confidence Statistical Significance 0.8717 Supporting Reference Compounds 242 E-value 6785.96
Click to view 3D structure	Transcriptional activator Myb	P01103	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.212 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 4 E-value 24.8339
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.154 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 1 E-value 22.8877
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.185 Low confidence Statistical Significance 0.961 Supporting Reference Compounds 472 E-value 7481.62
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.185 Low confidence Statistical Significance 0.944 Supporting Reference Compounds 407 E-value 7349.12
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.185 Low confidence Statistical Significance 0.9477 Supporting Reference Compounds 372 E-value 7377.93
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	Q9D358	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.152 Low confidence Statistical Significance 0.0704 Supporting Reference Compounds 2 E-value 547.903
Click to view 3D structure	Low molecular weight phosphotyrosine protein phosphatase	P41498	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.152 Low confidence Statistical Significance 0.0704 Supporting Reference Compounds 2 E-value 547.903
Click to view 3D structure	Dual specificity protein phosphatase 6	Q16828	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.152 Low confidence Statistical Significance 0.0181 Supporting Reference Compounds 2 E-value 141.218
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.162 Low confidence Statistical Significance 0.8874 Supporting Reference Compounds 197 E-value 6908.65
Click to view 3D structure	histidine kinase	O32393	Arthrospira platensis	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.148 Low confidence Statistical Significance 0.0148 Supporting Reference Compounds 1 E-value 115.295
Click to view 3D structure	DNA topoisomerase 2	P15348	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.148 Low confidence Statistical Significance 0.0457 Supporting Reference Compounds 1 E-value 355.771
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.185 Low confidence Statistical Significance 0.9233 Supporting Reference Compounds 193 E-value 7187.66
Click to view 3D structure	E3 ubiquitin-protein ligase Mdm2	Q00987	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.212 Low confidence Statistical Significance 0.821 Supporting Reference Compounds 50 E-value 6391.81
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.164 Low confidence Statistical Significance 0.9666 Supporting Reference Compounds 292 E-value 7524.59
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.163 Low confidence Statistical Significance 0.9591 Supporting Reference Compounds 332 E-value 7466.21
Click to view 3D structure	Dual specificity protein phosphatase 5	Q16690	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.146 Low confidence Statistical Significance 0.0191 Supporting Reference Compounds 1 E-value 148.926
Click to view 3D structure	Photoreceptor-specific nuclear receptor	Q9Y5X4	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.212 Low confidence Statistical Significance 0.9206 Supporting Reference Compounds 90 E-value 7166.64
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.164 Low confidence Statistical Significance 0.9662 Supporting Reference Compounds 258 E-value 7521.79
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.164 Low confidence Statistical Significance 0.9534 Supporting Reference Compounds 200 E-value 7422.38
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.185 Low confidence Statistical Significance 0.9058 Supporting Reference Compounds 151 E-value 7051.82
Click to view 3D structure	Matrilysin	P09237	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.164 Low confidence Statistical Significance 0.9172 Supporting Reference Compounds 105 E-value 7140.72