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Showing metabocard for 2,6-Toluenediamine (HMDB0041801)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:39:58 UTC
Update Date2023-02-21 17:28:56 UTC
HMDB IDHMDB0041801
Secondary Accession Numbers
  • HMDB41801
Metabolite Identification
Common Name2,6-Toluenediamine
Description2,6-Toluenediamine, also known as 2,6-DAT or einecs 212-513-9, 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. Based on a literature review a significant number of articles have been published on 2,6-Toluenediamine.
Structure
Data?1677000536
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041801 (2,6-Toluenediamine)


  Mrv0541 09131211372D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0041801 (2,6-Toluenediamine)

HMDB0041801
     RDKit          3D
2,6-Toluenediamine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7952    0.7660    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.1633    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.0238   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.4334   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.4721   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8743   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -1.7170    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.1946    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.0495    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.3008   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.0448    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.5374    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    3.0097    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.8836   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.1373   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3316   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.7922    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.9460   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.8672    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0041801 (2,6-Toluenediamine)


  Mrv0541 09131211372D          

  9  9  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041801

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(N)C=CC=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3

> <INCHI_KEY>
RLYCRLGLCUXUPO-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.1677

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.63600945062312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbenzene-1,3-diamine

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.8288152973333333

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.279535444000884

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
40.50000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diaminotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0041801 (2,6-Toluenediamine)

HMDB0041801
     RDKit          3D
2,6-Toluenediamine
 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.7952    0.7660    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    0.1633    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    1.0238   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    2.4334   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.4721   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295   -0.8743   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -1.7170    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.1946    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -2.0495    0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9441    1.3008   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.0448    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8995    1.5374    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    3.0097    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    2.8836   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.1373   -0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -1.3316   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -2.7922    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280   -2.9460   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968   -1.8672    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0041801 (2,6-Toluenediamine)

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    5                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    1    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    5    9                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0041801 (2,6-Toluenediamine)

COMPND    HMDB0041801
HETATM    1  C1  UNL     1      -1.795   0.766   0.041  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.458   0.163   0.014  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.631   1.024  -0.084  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.462   2.433  -0.155  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.898   0.472  -0.111  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.129  -0.874  -0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.030  -1.717   0.050  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.246  -1.195   0.079  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.379  -2.050   0.179  1.00  0.00           N  
HETATM   10  H1  UNL     1      -1.944   1.301  -0.933  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.604   0.045   0.199  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.900   1.537   0.857  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.752   3.010   0.655  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.060   2.884  -0.990  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.760   1.137  -0.188  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.113  -1.332  -0.067  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.114  -2.792   0.106  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.428  -2.946  -0.392  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.197  -1.867   0.785  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    4   13   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   18   19
END
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SMILES for HMDB0041801 (2,6-Toluenediamine)

CC1=C(N)C=CC=C1N
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INCHI for HMDB0041801 (2,6-Toluenediamine)

InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,6-DATChEBI
2,6-Diamino-1-methylbenzeneChEBI
2,6-ToluylenediamineChEBI
2,6-TolylenediamineChEBI
2-Methyl-1,3-benzenediamineChEBI
2-Methyl-1,3-phenylenediamineChEBI
2-Methyl-m-phenylenediamineChEBI
EINECS 212-513-9ChEBI
O-Toluene diamineChEBI
Toluene-2,6-diamineChEBI
2, 6-DiaminotolueneHMDB
2, 6-TolylenediamineHMDB
2,6-DiaminotolueneHMDB
2-Methyl-1,3-benzenediamine (acd/name 4.0)HMDB
2,6-Diaminotoluene dihydrochlorideHMDB
2,6-ToluenediamineMeSH
Chemical FormulaC7H10N2
Average Molecular Weight122.1677
Monoisotopic Molecular Weight122.08439833
IUPAC Name2-methylbenzene-1,3-diamine
Traditional Name2,6-diaminotoluene
CAS Registry Number823-40-5
SMILES
CC1=C(N)C=CC=C1N
InChI Identifier
InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
InChI KeyRLYCRLGLCUXUPO-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point106 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility40.9 g/LALOGPS
logP0.3ALOGPS
logP0.83ChemAxon
logS-0.48ALOGPS
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability13.64 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
DarkChem[M+H]+124.49931661259
DarkChem[M-H]-120.20231661259
DeepCCS[M+H]+130.94830932474
DeepCCS[M-H]-128.46630932474
DeepCCS[M-2H]-164.7330932474
DeepCCS[M+Na]+139.69830932474
AllCCS[M+H]+125.632859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+130.232859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-123.432859911
AllCCS[M+Na-2H]-125.532859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-ToluenediamineCC1=C(N)C=CC=C1N2176.3Standard polar33892256
2,6-ToluenediamineCC1=C(N)C=CC=C1N1327.0Standard non polar33892256
2,6-ToluenediamineCC1=C(N)C=CC=C1N1388.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Toluenediamine,1TMS,isomer #1CC1=C(N)C=CC=C1N[Si](C)(C)C1540.8Semi standard non polar33892256
2,6-Toluenediamine,1TMS,isomer #1CC1=C(N)C=CC=C1N[Si](C)(C)C1478.8Standard non polar33892256
2,6-Toluenediamine,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC=C1N[Si](C)(C)C1653.3Semi standard non polar33892256
2,6-Toluenediamine,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC=C1N[Si](C)(C)C1623.1Standard non polar33892256
2,6-Toluenediamine,2TMS,isomer #2CC1=C(N)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1595.1Semi standard non polar33892256
2,6-Toluenediamine,2TMS,isomer #2CC1=C(N)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1644.9Standard non polar33892256
2,6-Toluenediamine,3TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1703.9Semi standard non polar33892256
2,6-Toluenediamine,3TMS,isomer #1CC1=C(N[Si](C)(C)C)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1704.1Standard non polar33892256
2,6-Toluenediamine,4TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1737.6Semi standard non polar33892256
2,6-Toluenediamine,4TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=CC=C1N([Si](C)(C)C)[Si](C)(C)C1841.5Standard non polar33892256
2,6-Toluenediamine,1TBDMS,isomer #1CC1=C(N)C=CC=C1N[Si](C)(C)C(C)(C)C1774.8Semi standard non polar33892256
2,6-Toluenediamine,1TBDMS,isomer #1CC1=C(N)C=CC=C1N[Si](C)(C)C(C)(C)C1681.4Standard non polar33892256
2,6-Toluenediamine,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC=C1N[Si](C)(C)C(C)(C)C2135.2Semi standard non polar33892256
2,6-Toluenediamine,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC=C1N[Si](C)(C)C(C)(C)C2042.5Standard non polar33892256
2,6-Toluenediamine,2TBDMS,isomer #2CC1=C(N)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1989.3Semi standard non polar33892256
2,6-Toluenediamine,2TBDMS,isomer #2CC1=C(N)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2054.0Standard non polar33892256
2,6-Toluenediamine,3TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2332.9Semi standard non polar33892256
2,6-Toluenediamine,3TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2314.4Standard non polar33892256
2,6-Toluenediamine,4TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2505.3Semi standard non polar33892256
2,6-Toluenediamine,4TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,6-Toluenediamine EI-B (Non-derivatized)splash10-00di-5900000000-b977c8e3581fb459bff32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,6-Toluenediamine EI-B (Non-derivatized)splash10-00di-5900000000-b977c8e3581fb459bff32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Toluenediamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-4900000000-d849918fc5519aa9cf7e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Toluenediamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Toluenediamine 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 - 2,6-Toluenediamine 10V, Positive-QTOFsplash10-05fr-0900000000-ab191cbaaa5676885cc22016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 20V, Positive-QTOFsplash10-05fr-1900000000-1b24b9161c4d006df5c32016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 40V, Positive-QTOFsplash10-004i-9200000000-ad250c74c7a3b13707a52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 10V, Negative-QTOFsplash10-00di-0900000000-91d0a17df9b12ee92bc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 20V, Negative-QTOFsplash10-00di-0900000000-3c62e0fd88b5533b2fe52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 40V, Negative-QTOFsplash10-00di-6900000000-0bb9248ba2fc59b3ed452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 10V, Positive-QTOFsplash10-00di-0900000000-c51d484ff882753842d22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 20V, Positive-QTOFsplash10-00di-2900000000-b84834d9f2bf4de4c8142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 40V, Positive-QTOFsplash10-0ge9-9000000000-8de91a9e8d8d4e3a44a92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 10V, Negative-QTOFsplash10-00di-0900000000-f917b7eaee02fed474b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 20V, Negative-QTOFsplash10-00di-1900000000-c67ac426efb07715c1fe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Toluenediamine 40V, Negative-QTOFsplash10-0fr6-9000000000-83961fb55540b3379ccc2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID12650
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13205
PDB IDNot Available
ChEBI ID76288
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 ReferencesNot Available