4-Methylsulfonyl-2-nitrotoluene (CED0060508)

Record Information

Version

1.0

Creation Date

2026-04-03 06:59:19 UTC

Update Date

2026-08-25 06:24:06 UTC

SynCED ID

CED0060508

Secondary Accession Numbers

CHEM062523

Identification

Common Name

4-Methylsulfonyl-2-nitrotoluene

Class

Small Molecule

Description

4-Methylsulfonyl-2-nitrotoluene is an organic compound with the chemical formula C8H9N1O4S1 and an average molecular weight of 215.22 g/mol. 4-Methylsulfonyl-2-nitrotoluene belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound has been identified in or released from 19 recorded sources across multiple sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is detected in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Other recorded sources include irrigation water from agriculture and land management, as well as ballast water and bilge water from marine, shipping, and aquaculture operations. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically appearing in water heaters and water coolers. Recorded exposure routes for 4-methylsulfonyl-2-nitrotoluene include oral, inhalation, and touch.

Contaminant Type

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₉N₁O₄S₁

Average Molecular Mass

215.220 g/mol

Monoisotopic Mass

215.025 g/mol

CAS Registry Number

1671-49-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=C(C=C(C=C1)S(C)(=O)=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H9NO4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3

InChI Key

OXBDLEXAVKAJFD-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
1007.0 Log mg/kg [570:1800]	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
CEDs000003	Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.	Agriculture & land management	Not Available
CEDs000027	Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.	Appliances, HVAC & refrigerants	Not Available
CEDs000043	Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.	Appliances, HVAC & refrigerants	Not Available
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	Not Available
CEDs000051	Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.	Aquatic systems & sediments	Not Available
CEDs000052	Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.	Aquatic systems & sediments	Not Available
CEDs000053	Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.	Aquatic systems & sediments	Not Available
CEDs000070	Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.	Automotive & urban infrastructure	Not Available
CEDs000088	Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.	Building & Construction	Not Available
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
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	Not Available
CEDs000117	Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.	Drinking water & water supply	Not Available
CEDs000118	Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.	Drinking water & water supply	Not Available
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	Not Available
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	Not Available
CEDs000468	Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.	Wastewater, sanitation & biosolids	Not Available
CEDs000470	Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.	Wastewater, sanitation & biosolids	Not Available
CEDs000475	Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.	Wastewater, sanitation & biosolids	Not Available
CEDs000477	Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.	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	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.341 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.378 Statistical Significance 0.0024 Supporting Reference Compounds 105 E-value 19.0731
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.457 Statistical Significance 0.0232 Supporting Reference Compounds 343 E-value 180.454
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.366 Statistical Significance 0.005 Supporting Reference Compounds 117 E-value 39.0803
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.326 Statistical Significance 0.0041 Supporting Reference Compounds 58 E-value 32.3074
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.366 Statistical Significance 0.0157 Supporting Reference Compounds 205 E-value 122.301
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.311 Statistical Significance 0.0011 Supporting Reference Compounds 15 E-value 8.71911
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.343 Statistical Significance 0.0697 Supporting Reference Compounds 472 E-value 542.687
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.289 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 50 E-value 36.0442
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.289 Low confidence Statistical Significance 0.029 Supporting Reference Compounds 201 E-value 225.529
Click to view 3D structure	Intestinal-type alkaline phosphatase	P24822	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.457 Statistical Significance 0.0028 Supporting Reference Compounds 58 E-value 21.9535
Click to view 3D structure	Arylsulfatase	P51691	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.279 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 12.0666
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.289 Low confidence Statistical Significance 0.0288 Supporting Reference Compounds 296 E-value 224.05
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 7.80e-04 Supporting Reference Compounds 1 E-value 6.07224
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.385 Statistical Significance 0.0131 Supporting Reference Compounds 116 E-value 102.294
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.289 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 136 E-value 162.938
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.36 Statistical Significance 0.1609 Supporting Reference Compounds 668 E-value 1252.28
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.366 Statistical Significance 0.0242 Supporting Reference Compounds 166 E-value 188.239
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.343 Statistical Significance 0.033 Supporting Reference Compounds 165 E-value 256.591
Click to view 3D structure	Protein lin-28 homolog A	Q8K3Y3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 1 E-value 24.289
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.366 Statistical Significance 0.0273 Supporting Reference Compounds 126 E-value 212.684
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.36 Statistical Significance 0.3154 Supporting Reference Compounds 1660 E-value 2455.29
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.293 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 2 E-value 3.42537
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.294 Low confidence Statistical Significance 0.0845 Supporting Reference Compounds 372 E-value 658.137
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.294 Low confidence Statistical Significance 0.0756 Supporting Reference Compounds 332 E-value 588.618