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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:39:54 UTC
Update Date2019-01-11 20:01:53 UTC
HMDB IDHMDB0041799
Secondary Accession Numbers
  • HMDB41799
Metabolite Identification
Common Name2,4-Toluenediamine
Description2,4-toluenediamine belongs to the family of Toluenes. These are compounds containing a benzene ring which bears a methane group.
Structure
Data?1547236913
Synonyms
ValueSource
24-DiaminotolueneChEMBL
1,3-diamino-4-MethylbenzeneHMDB
2,4-diamino-1-MethylbenzeneHMDB
2,4-diamino-1-TolueneHMDB
2,4-DiaminotoluenHMDB
2,4-DiaminotolueneHMDB
2,4-DiaminotoluolHMDB
2,4-TolamineHMDB
2,4-TolylenediamineHMDB
3-amino-P-ToluidineHMDB
4-m-TolylenediamineHMDB
4-Methyl-1,3-benzenediamineHMDB
4-Methyl-1,3-phenylenediamineHMDB
4-Methyl-m-phenylenediamineHMDB
5-amino-O-ToluidineHMDB
Benzofur MTHMDB
Brown for fur THMDB
C.I. oxidation base 200HMDB
C.I. oxidation base 35HMDB
Developer 14HMDB
Developer bHMDB
Developer DBHMDB
Developer DBJHMDB
Developer MCHMDB
Developer MTHMDB
Developer MT-CFHMDB
Developer MTDHMDB
Developer THMDB
Eucanine GBHMDB
Fouramine JHMDB
Fourrine 94HMDB
Fourrine mHMDB
m-ToluenediamineHMDB
m-ToluylendiaminHMDB
m-ToluylenediamineHMDB
m-TolylenediamineHMDB
nako TMTHMDB
Pelagol grey JHMDB
Pelagol JHMDB
Pontamine developer TNHMDB
Rcra waste number u221HMDB
Renal MDHMDB
TDAHMDB
Tertral gHMDB
Toluene-2,4-diamineHMDB
Tolylene-2,4-diamineHMDB
Zoba gkeHMDB
Zogen developer HHMDB
2,4-Diaminotoluene, 3H-labeledMeSH
2,4-DATMeSH
2,4-Diaminotoluene, dihydrochlorideMeSH
2,4-Toluene diamineMeSH
2,4-Diaminotoluene, monohydrochlorideMeSH
Chemical FormulaC7H10N2
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name4-methylbenzene-1,3-diamine
Traditional Namedeveloper T
CAS Registry Number95-80-7
SMILES
CC1=C(N)C=C(N)C=C1
InChI Identifier
InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3
InChI KeyVOZKAJLKRJDJLL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diaminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group exactly 2 amino groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDiaminotoluenes
Alternative Parents
Substituents
  • Diaminotoluene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Role

Biological role:

Environmental role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point99 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP0.14Not Available
Predicted Properties
PropertyValueSource
Water Solubility39.7 g/LALOGPS
logP0.37ALOGPS
logP0.83ChemAxon
logS-0.49ALOGPS
pKa (Strongest Basic)5.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability13.75 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-fc1c7f0ad415902d0053View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-0900000000-473b6ec671f96971db6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-0900000000-ce61ed7ce898f1c7d5b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9200000000-5bf8a364a56df600c635View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-3d1d51a3f7122a14d9eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-fe385d2f8342e28ff965View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uk9-5900000000-6a19a94be2d9de888fa7View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-4900000000-88ecfe25657a71707d20View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6991
KEGG Compound IDC14401
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7261
PDB IDNot Available
ChEBI ID34237
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available