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Showing metabocard for 3,4-Diaminotoluene (HMDB0246023)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:00 UTC
Update Date2021-09-26 22:54:50 UTC
HMDB IDHMDB0246023
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Diaminotoluene
Description3,4-Diaminotoluene, also known as 2-aminotoluidine or 3,4-toluenediamine, 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 very few articles have been published on 3,4-Diaminotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-diaminotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Diaminotoluene 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246023 (3,4-Diaminotoluene)


  Mrv1533004241511502D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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   -0.4125    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246023 (3,4-Diaminotoluene)

HMDB0246023
     RDKit          3D
3,4-Diaminotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8970   -0.2628   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.0287   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.2733   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    1.6090    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.5711    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.9125    0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.7532   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.7876   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.0621   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.0213   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.3099    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.4677    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    2.0943   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.6395    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.9107   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.1490    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.7847    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -1.5751   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -2.0843   -0.1896 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
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0246023 (3,4-Diaminotoluene)


  Mrv1533004241511502D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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   -0.4125    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246023

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(N)C(N)=C1

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

> <INCHI_KEY>
DGRGLKZMKWPMOH-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.171

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.760893725669082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.8288152973333333

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.001799146882307

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
40.5

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-diaminotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246023 (3,4-Diaminotoluene)

HMDB0246023
     RDKit          3D
3,4-Diaminotoluene
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.8970   -0.2628   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.0287   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.2733   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    1.6090    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501    0.5711    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.9125    0.1282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -0.7532   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.7876   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -1.0621   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004    0.0213   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.3099    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.4677    0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    2.0943   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.6395    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.9107   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323    1.1490    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -2.7847    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8200   -1.5751   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -2.0843   -0.1896 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
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0246023 (3,4-Diaminotoluene)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+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  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246023 (3,4-Diaminotoluene)

COMPND    HMDB0246023
HETATM    1  C1  UNL     1       2.897  -0.263  -0.225  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.430  -0.029  -0.134  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.989   1.273  -0.055  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.347   1.609   0.033  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.250   0.571   0.038  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.628   0.912   0.128  1.00  0.00           N  
HETATM    7  C6  UNL     1      -0.827  -0.753  -0.041  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.804  -1.788  -0.031  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.508  -1.062  -0.127  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.200   0.021  -1.250  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.157  -1.310   0.024  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.370   0.468   0.481  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.693   2.094  -0.059  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.671   2.640   0.094  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.189   0.911  -0.757  1.00  0.00           H  
HETATM   16  H7  UNL     1      -3.032   1.149   1.049  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.526  -2.785   0.058  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.820  -1.575  -0.113  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.851  -2.084  -0.190  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    7
CONECT    6   15   16
CONECT    7    8    9    9
CONECT    8   17   18
CONECT    9   19
END
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SMILES for HMDB0246023 (3,4-Diaminotoluene)

CC1=CC=C(N)C(N)=C1
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INCHI for HMDB0246023 (3,4-Diaminotoluene)

InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Methyl-3,4-phenylenediamineHMDB
2-AminotoluidineHMDB
3,4-ToluenediamineHMDB
O-AminotoluidineHMDB
Toluene-3,4-diamineHMDB
Chemical FormulaC7H10N2
Average Molecular Weight122.171
Monoisotopic Molecular Weight122.08439833
IUPAC Name4-methylbenzene-1,2-diamine
Traditional Name3,4-diaminotoluene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(N)C(N)=C1
InChI Identifier
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
InChI KeyDGRGLKZMKWPMOH-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP0.25ALOGPS
logP0.83ChemAxon
logS-0.5ALOGPS
pKa (Strongest Basic)5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.5 m³·mol⁻¹ChemAxon
Polarizability13.76 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]+129.6730932474
DeepCCS[M-H]-125.84130932474
DeepCCS[M-2H]-163.1930932474
DeepCCS[M+Na]+138.7330932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-124.232859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DiaminotolueneCC1=CC=C(N)C(N)=C11930.6Standard polar33892256
3,4-DiaminotolueneCC1=CC=C(N)C(N)=C11222.6Standard non polar33892256
3,4-DiaminotolueneCC1=CC=C(N)C(N)=C11328.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,4-Diaminotoluene,1TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N)=C11506.9Semi standard non polar33892256
3,4-Diaminotoluene,1TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N)=C11454.5Standard non polar33892256
3,4-Diaminotoluene,1TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N)=C12098.0Standard polar33892256
3,4-Diaminotoluene,1TMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C)=C11484.2Semi standard non polar33892256
3,4-Diaminotoluene,1TMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C)=C11449.1Standard non polar33892256
3,4-Diaminotoluene,1TMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C)=C12123.7Standard polar33892256
3,4-Diaminotoluene,2TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C11583.6Semi standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C11592.0Standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #1CC1=CC=C(N[Si](C)(C)C)C(N[Si](C)(C)C)=C11802.3Standard polar33892256
3,4-Diaminotoluene,2TMS,isomer #2CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C11562.2Semi standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #2CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C11601.7Standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #2CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N)=C11860.0Standard polar33892256
3,4-Diaminotoluene,2TMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C11520.1Semi standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C11608.4Standard non polar33892256
3,4-Diaminotoluene,2TMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C)[Si](C)(C)C)=C11906.6Standard polar33892256
3,4-Diaminotoluene,3TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C11656.7Semi standard non polar33892256
3,4-Diaminotoluene,3TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C11700.6Standard non polar33892256
3,4-Diaminotoluene,3TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N[Si](C)(C)C)=C11728.2Standard polar33892256
3,4-Diaminotoluene,3TMS,isomer #2CC1=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11645.7Semi standard non polar33892256
3,4-Diaminotoluene,3TMS,isomer #2CC1=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11706.6Standard non polar33892256
3,4-Diaminotoluene,3TMS,isomer #2CC1=CC=C(N[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11732.5Standard polar33892256
3,4-Diaminotoluene,4TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11663.5Semi standard non polar33892256
3,4-Diaminotoluene,4TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11839.5Standard non polar33892256
3,4-Diaminotoluene,4TMS,isomer #1CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C11660.3Standard polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C11731.5Semi standard non polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C11654.2Standard non polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N)=C12267.0Standard polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C11712.6Semi standard non polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C11637.3Standard non polar33892256
3,4-Diaminotoluene,1TBDMS,isomer #2CC1=CC=C(N)C(N[Si](C)(C)C(C)(C)C)=C12277.6Standard polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12068.6Semi standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12004.6Standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #1CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12062.2Standard polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #2CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C12008.8Semi standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #2CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C12005.7Standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #2CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N)=C12062.2Standard polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C11957.5Semi standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12017.2Standard non polar33892256
3,4-Diaminotoluene,2TBDMS,isomer #3CC1=CC=C(N)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12095.2Standard polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12304.1Semi standard non polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12306.0Standard non polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C12114.6Standard polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #2CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12280.7Semi standard non polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #2CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12318.4Standard non polar33892256
3,4-Diaminotoluene,3TBDMS,isomer #2CC1=CC=C(N[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12119.5Standard polar33892256
3,4-Diaminotoluene,4TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12490.0Semi standard non polar33892256
3,4-Diaminotoluene,4TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12541.1Standard non polar33892256
3,4-Diaminotoluene,4TBDMS,isomer #1CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12146.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Diaminotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-bff6368f434b4d61bf802021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Diaminotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-5900000000-63652451bafcb731fdc42014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 10V, Positive-QTOFsplash10-05fr-0900000000-74e9d06e19f026f31ff52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 20V, Positive-QTOFsplash10-0ab9-0900000000-70c9278a46bd02a155fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 40V, Positive-QTOFsplash10-004i-9100000000-4002d415dcdb8f5c87952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 10V, Negative-QTOFsplash10-00di-0900000000-3116db43d1f164f694282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 20V, Negative-QTOFsplash10-00di-0900000000-8cb9b5d5b828808fab782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 40V, Negative-QTOFsplash10-0kmi-3900000000-16e2107d605b4e0930442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 10V, Negative-QTOFsplash10-00di-0900000000-f917b7eaee02fed474b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 20V, Negative-QTOFsplash10-00di-0900000000-29c362f31bacf214a8572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 40V, Negative-QTOFsplash10-014i-9100000000-7a885cab142daa3c81212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 10V, Positive-QTOFsplash10-00di-0900000000-9ede506954203bff18202021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 20V, Positive-QTOFsplash10-0ab9-3900000000-da802bea11fb15ca00d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Diaminotoluene 40V, Positive-QTOFsplash10-0fvi-9100000000-f6c53b0b94935a2a4b372021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID9908
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10332
PDB IDNot Available
ChEBI IDNot Available
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 ]