Benzoic acid, 4-(methylsulfonyl)-2-nitro- (CED0060704)

Record Information
Version1.0
Creation Date2016-06-03 11:35:00 UTC
Update Date2026-08-25 01:50:10 UTC
Accession NumberCHEM044024
Identification
Common NameBenzoic acid, 4-(methylsulfonyl)-2-nitro-
ClassSmall Molecule
Description
Benzoic acid, 4-(methylsulfonyl)-2-nitro- (C8H7NO6S) is an organic compound with an average molecular weight of 245.21 g/mol. Benzoic acid, 4-(methylsulfonyl)-2-nitro- belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. The compound has been identified in or released from 19 recorded sources. Within aquatic systems and sediments, it is found in seawater, freshwater, surface water, and groundwater. It is also present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In the sector of wastewater, sanitation, and biosolids, it is recorded in unspecified wastewater, mine wastewater, industrial wastewater, and wastewater treatment effluent. Additionally, the compound is associated with marine, shipping, and aquaculture through ballast water and bilge water, as well as with agriculture and land management via irrigation water. It has also been detected in appliances, HVAC, and refrigerants, specifically in water heaters and water coolers, along with two other sectors. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
4-Methanesulfonyl-2-nitrobenzoateGenerator
4-Methanesulphonyl-2-nitrobenzoateGenerator
4-Methanesulphonyl-2-nitrobenzoic acidGenerator
Chemical FormulaC8H7NO6S
Average Molecular Mass245.210 g/mol
Monoisotopic Mass244.999 g/mol
CAS Registry Number110964-79-9
IUPAC Name4-methanesulfonyl-2-nitrobenzoic acid
Traditional Name4-methanesulfonyl-2-nitrobenzoic acid
SMILESCS(=O)(=O)C1=CC(=C(C=C1)C(O)=O)N(=O)=O
InChI IdentifierInChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChI KeyQNOUABMNRMROSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentNitrobenzoic acids and derivatives
Alternative Parents
Substituents
  • Nitrobenzoate
  • Benzoic acid
  • Nitrobenzene
  • Benzenesulfonyl group
  • Nitroaromatic compound
  • Benzoyl
  • Sulfone
  • Sulfonyl
  • C-nitro compound
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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 Solubility0.12 g/LALOGPS
logP0.41ALOGPS
logP0.41ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)1.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area117.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.64 m³·mol⁻¹ChemAxon
Polarizability20.82 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 Spectrumsplash10-0002-0090000000-e58d36aba61d0fb62350Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f92-0490000000-fba20519cd9071967abdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-3910000000-d10ec7415370915fe1fdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-eea2785bbe5eafec3e83Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0090000000-c7c246c624290c6aa47dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9130000000-b852e9f39bbef7ed7f7aNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2684.0Log mg/kg[1500:4800]RatLD50oralpredictedNot 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
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)32.3074
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)91.7064
Click to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)2.80257
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)12.6894
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)31.5289
Click to view 3D structureModulator of drug activity AQ8X6S1Escherichia coli O157:H7Predicted (SEA)0.155698
3-hydroxyanthranilate 3,4-dioxygenase structureClick to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46952HumansPredicted (SEA)0.233548
Click to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46953Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)5.44945
Secreted chorismate mutase structureClick to view 3D structureSecreted chorismate mutaseP9WIB9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)4.35956
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)0.622794
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)45.2304
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)57.1413
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)109.845
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)429.883
Click to view 3D structureIntracellular chorismate mutaseP9WIC1Mycobacterium tuberculosisPredicted (SEA)1.71268
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)173.837
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)37.5233
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)389.947
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)348.142
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)200.617
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)446.543
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)11.8331
Small ubiquitin-related modifier 2 structureClick to view 3D structureSmall ubiquitin-related modifier 2P61956HumansPredicted (SEA)5.76084
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)53.7938
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 IDNot Available
PubChem Compound ID184292
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References