o-Nitrotoluene (CED0011406)

Record Information
Version1.0
Creation Date2016-05-19 01:33:51 UTC
Update Date2026-08-24 07:30:05 UTC
Accession NumberCHEM004070
Identification
Common Nameo-Nitrotoluene
ClassSmall Molecule
Description
o-Nitrotoluene is an organic compound with the formula C7H7NO2 and an average molecular weight of 137.14 g/mol. o-Nitrotoluene belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 36 recorded sources. Within the electrical and electronic equipment sector, it is associated with antennas, conductors or conductive bodies characterised by the conductive materials, discharge lamps, electric switches, and electrodes, among five other sources. It is found in drinking water and water supply systems, including tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, the compound is present in groundwater, surface water, seawater, and freshwater. It is also detected in wastewater, sanitation, and biosolids, specifically in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Furthermore, o-Nitrotoluene is linked to food, food processing, and cookware, specifically in food preservation, the processing of fish, fermentation processes for beer, and the preparation of wine or sparkling wine. In the appliances, HVAC, and refrigerants sector, it is found in water heaters and water coolers, as well as five additional sectors. Human exposure to o-Nitrotoluene occurs through oral, inhalation, and touch routes.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-Methyl-1-nitrobenzeneChEBI
2-NitrotoluolChEBI
O-MethylnitrobenzeneChEBI
O-NitrotolueneChEBI
O-NitrotoluolChEBI
ONTChEBI
Ortho-nitrotoluolChEBI
2-NitrotolueneMeSH
ortho-NitrotolueneMeSH
1-Methyl-2-nitrobenzeneMeSH
Chemical FormulaC7H7NO2
Average Molecular Mass137.138 g/mol
Monoisotopic Mass137.048 g/mol
CAS Registry Number88-72-2
IUPAC Name1-methyl-2-nitrobenzene
Traditional Name2-nitrotoluene
SMILESCC1=CC=CC=C1N(=O)=O
InChI IdentifierInChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChI KeyPLAZTCDQAHEYBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitrotoluene
  • Nitroaromatic compound
  • Toluene
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • 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 Solubility0.52 g/LALOGPS
logP2.32ALOGPS
logP2.43ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability13.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0f9f-9300000000-c30aa46a0075a3302462Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-703a7feda7a6fc1f00caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-6c5d23c0ef20354304e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ti-4900000000-e0967ff0d57c97109e31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-e611b193e3c552ed0e31Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0900000000-cc1c49d175becfbb524cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002r-3900000000-b6d633e233c105b7315cNot 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
971.0Log mg/kg[550:1700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & 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
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
498LaddersBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCarboxylesteraseB3TNN2Loxostege sticticalisPredicted (SEA)0.0778492
Click to view 3D structureCystathionine beta-lyase MetCP06721Escherichia coli K-12Predicted (SEA)0.467095
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)28.4928
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)41.7272
Krueppel-like factor 10 structureClick to view 3D structureKrueppel-like factor 10Q13118HumansPredicted (SEA)1.55698
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)6.22794
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)29.5827
Toll-like receptor 9 structureClick to view 3D structureToll-like receptor 9Q9NR96HumansPredicted (SEA)38.6132
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)99.1021
Click to view 3D structureCatechol O-methyltransferaseP22734Rattus norvegicusPredicted (SEA)6.53933
Click to view 3D structureGenome polyproteinP29990dengue virus type 2Predicted (SEA)29.972
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)88.5146
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)110.546
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)110.546
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)854.084
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)3.73676
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)41.0265
Voltage-dependent L-type calcium channel subunit alpha-1C structureClick to view 3D structureVoltage-dependent L-type calcium channel subunit alpha-1CQ13936HumansPredicted (SEA)36.4334
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)362.466
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2449.37
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)2.33548
G-protein coupled receptor 35 structureClick to view 3D structureG-protein coupled receptor 35Q9HC97HumansPredicted (SEA)73.4897
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)344.716
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)249.585
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)523.147
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0245268
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc ID2-NITROTOLUENE
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Nitrotoluene
Chemspider ID21106144
ChEBI ID33098
PubChem Compound IDNot Available
Kegg Compound IDC19597
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20582618
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21432561
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23153775
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=7944378