2-Methyl-5-nitrobenzenesulfonic acid (CED0055589)

Record Information
Version1.0
Creation Date2016-05-19 03:07:59 UTC
Update Date2026-08-24 07:43:45 UTC
Accession NumberCHEM009612
Identification
Common Name2-Methyl-5-nitrobenzenesulfonic acid
ClassSmall Molecule
Description
2-Methyl-5-nitrobenzenesulfonic acid (C7H7NO5S) is an organic compound with an average molecular weight of 217.20 g/mol. 2-Methyl-5-nitrobenzenesulfonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from 25 recorded sources across multiple sectors. In aquatic systems and sediments, it is present in groundwater, surface water, seawater, and freshwater. It is also detected in drinking water and water supply sources, including tap water, bottled water, and desalinated water. Within the wastewater, sanitation, and biosolids sector, it appears in industrial wastewater, mine wastewater, unspecified wastewater, and wastewater treatment effluent. In the marine, shipping, and aquaculture sector, the compound is found in ballast water and bilge water. Additionally, it is associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. In the electrical and electronic equipment sector, it is linked to hybrid capacitors, thin magnetic films, electrodes, and conductors or conductive bodies characterised by the conductive materials. The compound is also present in four more sectors. Recorded exposure routes for 2-Methyl-5-nitrobenzenesulfonic acid include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-Methyl-5-nitrobenzenesulphonic acidChEBI
4-Mitro-2-toluenesulphonic acidChEBI
4-Nitro-2-toluenesulfonic acidChEBI
4-Nitrotoluene-2-sulphonic acidChEBI
5-Nitro-2-methylbenzenesulfonic acidChEBI
5-Nitro-2-methylbenzenesulphonic acidChEBI
5-Nitro-O-toluenesulfonic acidChEBI
5-Nitro-O-toluenesulphonic acidChEBI
p-Nitrotoluene-O-sulfonic acidChEBI
p-Nitrotoluene-O-sulphonic acidChEBI
p-Nitrotoluol-O-sulfonic acidChEBI
2-Methyl-5-nitrobenzenesulfonateGenerator
2-Methyl-5-nitrobenzenesulfonic acidGenerator
2-Methyl-5-nitrobenzenesulphonateGenerator
4-Mitro-2-toluenesulfonateGenerator
4-Mitro-2-toluenesulfonic acidGenerator
4-Mitro-2-toluenesulphonateGenerator
4-Nitro-2-toluenesulfonateGenerator
4-Nitro-2-toluenesulphonateGenerator
4-Nitro-2-toluenesulphonic acidGenerator
4-Nitrotoluene-2-sulfonateGenerator
4-Nitrotoluene-2-sulphonateGenerator
5-Nitro-2-methylbenzenesulfonateGenerator
5-Nitro-2-methylbenzenesulphonateGenerator
5-Nitro-O-toluenesulfonateGenerator
5-Nitro-O-toluenesulphonateGenerator
p-Nitrotoluene-O-sulfonateGenerator
p-Nitrotoluene-O-sulphonateGenerator
p-Nitrotoluol-O-sulfonateGenerator
p-Nitrotoluol-O-sulphonateGenerator
p-Nitrotoluol-O-sulphonic acidGenerator
4-Nitrotoluene-2-sulfonic acidGenerator
Chemical FormulaC7H7NO5S
Average Molecular Mass217.200 g/mol
Monoisotopic Mass217.004 g/mol
CAS Registry Number121-03-9
IUPAC Name2-methyl-5-nitrobenzene-1-sulfonic acid
Traditional Name2-methyl-5-nitrobenzenesulfonic acid
SMILESCC1=C(C=C(C=C1)N(=O)=O)S(O)(=O)=O
InChI IdentifierInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChI KeyZDTXQHVBLWYPHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonic acids and derivatives
Direct ParentBenzenesulfonic acids and derivatives
Alternative Parents
Substituents
  • Benzenesulfonate
  • Arylsulfonic acid or derivatives
  • 1-sulfo,2-unsubstituted aromatic compound
  • Nitrotoluene
  • Benzenesulfonyl group
  • Nitrobenzene
  • Nitroaromatic compound
  • Toluene
  • Organic sulfonic acid or derivatives
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.44 g/LALOGPS
logP-0.77ALOGPS
logP1.61ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.19 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.05 m³·mol⁻¹ChemAxon
Polarizability18.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-5635bcaef2382b77d0aaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-0590000000-d4583bf2742a523a0005Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6t-9800000000-1d0f55c86211fbf1a1d4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-7f03f798571255f0a467Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-0fbab38c671cf36b5967Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02ai-9150000000-8b389d781eca1b095734Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)0.622794
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)1.16774
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)237.129
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)192.132
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)659.772
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)49.3564
Cyclin-dependent kinase 7 structureClick to view 3D structureCyclin-dependent kinase 7P50613HumansPredicted (SEA)288.431
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)209.882
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)38.6132
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)98.1679
Click to view 3D structureNH(3)-dependent NAD(+) synthetaseQ81RP3Bacillus anthracisPredicted (SEA)13.2344
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)291.156
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)704.146
Click to view 3D structureATP phosphoribosyltransferaseP9WMN1Mycobacterium tuberculosisPredicted (SEA)1.01204
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)96.533
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)211.828
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)1290.97
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)456.43
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)26.1573
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)1074.4
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)388.545
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)205.288
Click to view 3D structureEstrogen sulfotransferaseQ95MF8Sus scrofaPredicted (SEA)5.0602
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)148.147
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)186.838
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID67120
PubChem Compound ID8458
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428