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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:46 UTC
Update Date2021-09-26 22:54:42 UTC
HMDB IDHMDB0245952
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitrotoluene
Description3-nitrotoluene, also known as m-nitrotoluol, 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. Based on a literature review very few articles have been published on 3-nitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitrotoluene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
3-NitrotoluolChEBI
m-MethylnitrobenzeneChEBI
m-NitrotolueneChEBI
m-NitrotoluolChEBI
Meta-nitrotoluolChEBI
Meta-nitrotolueneMeSH
1-Methyl-3-nitrobenzeneMeSH
3-MononitrotolueneMeSH
Chemical FormulaC7H7NO2
Average Molecular Weight137.136
Monoisotopic Molecular Weight137.047678473
IUPAC Name1-methyl-3-nitrobenzene
Traditional Name3-nitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=CC(=CC=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChI KeyQZYHIOPPLUPUJF-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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.32ALOGPS
logP2.43ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.42 m³·mol⁻¹ChemAxon
Polarizability13.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.52330932474
DeepCCS[M-H]-121.74530932474
DeepCCS[M-2H]-159.02430932474
DeepCCS[M+Na]+134.22630932474
AllCCS[M+H]+125.132859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-120.232859911
AllCCS[M+Na-2H]-121.732859911
AllCCS[M+HCOO]-123.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1843.2Standard polar33892256
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1164.6Standard non polar33892256
3-NitrotolueneCC1=CC(=CC=C1)N(=O)=O1190.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0frf-9400000000-b04f289d533ce19434da2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitrotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 10V, Positive-QTOFsplash10-000i-0900000000-3b181d2c1127226f58112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 20V, Positive-QTOFsplash10-004i-0900000000-6f209a14a1a0d5bfdf662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 40V, Positive-QTOFsplash10-01ti-6900000000-d67903dbd9c41a5811e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 10V, Negative-QTOFsplash10-000i-0900000000-451d3072a15663698f1f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 20V, Negative-QTOFsplash10-000i-0900000000-de58c09e5a99c5e6ffd62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nitrotoluene 40V, Negative-QTOFsplash10-002r-4900000000-9ccf8141c2b40183504d2016-08-04Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21106146
KEGG Compound IDC19486
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Nitrotoluene
METLIN IDNot Available
PubChem Compound7422
PDB IDNot Available
ChEBI ID39931
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]