Hmdb loader

Showing metabocard for 2,4-Diamino-6-nitrotoluene (HMDB0060362)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:56:26 UTC
Update Date2023-02-21 17:29:54 UTC
HMDB IDHMDB0060362
Secondary Accession Numbers
  • HMDB60362
Metabolite Identification
Common Name2,4-Diamino-6-nitrotoluene
Description2,4-Diamino-6-nitrotoluene, also known as 2-nitro-4,6-diaminotoluene, 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. 2,4-Diamino-6-nitrotoluene is a strong basic compound (based on its pKa). 2,4-Diamino-6-nitrotoluene exists in all living organisms, ranging from bacteria to humans. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
Structure
Data?1677000594
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060362 (2,4-Diamino-6-nitrotoluene)


  Mrv0541 05161317562D          

 12 12  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    0.8250    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   -0.4125    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    0.0000    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
    2.1434   -0.4125    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

HMDB0060362
     RDKit          3D
2,4-Diamino-6-nitrotoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3791    0.1979    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -0.0204    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    1.1505    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    2.4310    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.0776    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -0.1318   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.1408   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.2690   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.2163    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.4298   -0.0260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5315   -3.3597   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -2.6394    0.6243 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0175   -0.6686    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.7875   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.9617    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    2.7822   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    3.0221    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.9925    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.3498   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.0724    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.2499   -0.2013 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  CHG  2  10   1  12  -1
M  END
Download

3D SDF for HMDB0060362 (2,4-Diamino-6-nitrotoluene)


  Mrv0541 05161317562D          

 12 12  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    0.8250    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   -0.4125    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    0.0000    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
    2.1434   -0.4125    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
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060362

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3

> <INCHI_KEY>
DFZSBQYOXAUYCB-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O2

> <MOLECULAR_WEIGHT>
167.1653

> <EXACT_MASS>
167.069476547

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.026248265731653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-nitrobenzene-1,3-diamine

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.7687994866666665

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.4523228879912238

> <JCHEM_POLAR_SURFACE_AREA>
97.85999999999999

> <JCHEM_REFRACTIVITY>
47.8247

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diamino-6-nitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

HMDB0060362
     RDKit          3D
2,4-Diamino-6-nitrotoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3791    0.1979    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -0.0204    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556    1.1505    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    2.4310    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.0776    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -0.1318   -0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -0.1408   -0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -1.2690   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -1.2163    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -2.4298   -0.0260 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5315   -3.3597   -0.7478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1623   -2.6394    0.6243 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0175   -0.6686    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.7875   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157    0.9617    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940    2.7822   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    3.0221    1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    1.9925    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -0.3498   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    0.0724    0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -2.2499   -0.2013 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9  2  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
M  CHG  2  10   1  12  -1
M  END
Download

PDB for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         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   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   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       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5    6                                                       
CONECT    3    5    7                                                       
CONECT    4    1    6    7                                                  
CONECT    5    2    3    8                                                  
CONECT    6    2    4    9                                                  
CONECT    7    3    4   10                                                  
CONECT    8    5                                                            
CONECT    9    6                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

COMPND    HMDB0060362
HETATM    1  C1  UNL     1      -2.379   0.198   0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.932  -0.020   0.195  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.156   1.150   0.223  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.748   2.431   0.367  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.215   1.078   0.099  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.858  -0.132  -0.056  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.267  -0.141  -0.172  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.101  -1.269  -0.085  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.290  -1.216   0.041  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.005  -2.430  -0.026  1.00  0.00           N1+
HETATM   11  O1  UNL     1      -0.531  -3.360  -0.748  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.162  -2.639   0.624  1.00  0.00           O1-
HETATM   13  H1  UNL     1      -3.018  -0.669   0.455  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.737   0.787  -0.595  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.516   0.962   1.144  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.294   2.782  -0.479  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.675   3.022   1.225  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.818   1.993   0.119  1.00  0.00           H  
HETATM   19  H7  UNL     1       3.770  -0.350  -1.057  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.826   0.072   0.682  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.586  -2.250  -0.201  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   16   17
CONECT    5    6    6   18
CONECT    6    7    8
CONECT    7   19   20
CONECT    8    9    9   21
CONECT    9   10
CONECT   10   11   11   12
END
Download

SMILES for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

CC1=C(N)C=C(N)C=C1N(=O)=O
Download

INCHI for HMDB0060362 (2,4-Diamino-6-nitrotoluene)

InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Nitro-4,6-diaminotolueneChEBI
Chemical FormulaC7H9N3O2
Average Molecular Weight167.1653
Monoisotopic Molecular Weight167.069476547
IUPAC Name4-methyl-5-nitrobenzene-1,3-diamine
Traditional Name2,4-diamino-6-nitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=C(N)C=C(N)C=C1N(=O)=O
InChI Identifier
InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
InChI KeyDFZSBQYOXAUYCB-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
  • Aminotoluene
  • Aniline or substituted anilines
  • 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
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
Water Solubility1.46 g/LALOGPS
logP1.13ALOGPS
logP0.77ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)3.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.86 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.82 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.24231661259
DarkChem[M-H]-132.98631661259
DeepCCS[M+H]+136.40730932474
DeepCCS[M-H]-132.57930932474
DeepCCS[M-2H]-170.04830932474
DeepCCS[M+Na]+145.58730932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.932859911
AllCCS[M+Na]+141.032859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-131.932859911
AllCCS[M+HCOO]-133.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.1.58 minutes32390414
Predicted by Siyang on May 30, 202210.4752 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.42 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid821.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid339.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid76.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid189.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid272.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid279.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)143.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid778.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid126.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid747.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid245.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate464.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA387.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water170.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Diamino-6-nitrotolueneCC1=C(N)C=C(N)C=C1N(=O)=O3025.7Standard polar33892256
2,4-Diamino-6-nitrotolueneCC1=C(N)C=C(N)C=C1N(=O)=O1857.9Standard non polar33892256
2,4-Diamino-6-nitrotolueneCC1=C(N)C=C(N)C=C1N(=O)=O1915.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]1879.2Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]1976.2Standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]2338.6Standard polar33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]1859.1Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]1975.8Standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2419.5Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]1993.2Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2075.0Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #1CC1=C(N[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2119.5Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]1949.1Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]2067.0Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #2CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N)C=C1[N+](=O)[O-]2264.0Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]1902.7Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2040.1Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2340.4Standard polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2016.0Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2129.6Standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2077.4Standard polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2015.7Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2112.8Standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TMS,isomer #2CC1=C(N[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2087.3Standard polar33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2028.6Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2224.4Standard non polar33892256
2,4-Diamino-6-nitrotoluene,4TMS,isomer #1CC1=C(N([Si](C)(C)C)[Si](C)(C)C)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]1997.4Standard polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2134.4Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2159.7Standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2446.1Standard polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2182.7Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2127.1Standard non polar33892256
2,4-Diamino-6-nitrotoluene,1TBDMS,isomer #2CC1=C(N)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2515.3Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2477.1Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2437.3Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #1CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2345.2Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2396.0Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2470.9Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #2CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N)C=C1[N+](=O)[O-]2407.4Standard polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2422.7Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2427.9Standard non polar33892256
2,4-Diamino-6-nitrotoluene,2TBDMS,isomer #3CC1=C(N)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2465.1Standard polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2690.7Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2742.1Standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2413.4Standard polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2681.9Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2736.6Standard non polar33892256
2,4-Diamino-6-nitrotoluene,3TBDMS,isomer #2CC1=C(N[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2419.3Standard polar33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2880.5Semi standard non polar33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2996.7Standard non polar33892256
2,4-Diamino-6-nitrotoluene,4TBDMS,isomer #1CC1=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2423.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diamino-6-nitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01b9-7900000000-6c2cfa70213df5608e382017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diamino-6-nitrotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Diamino-6-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 - 2,4-Diamino-6-nitrotoluene 10V, Positive-QTOFsplash10-0uxr-0900000000-a592c7ee6768fc210bb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 20V, Positive-QTOFsplash10-0udi-0900000000-2e14976aa7cd24a67f0b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 40V, Positive-QTOFsplash10-0uk9-1900000000-b352b16ef09ebd0fb9162017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 10V, Negative-QTOFsplash10-014j-0900000000-06687ddbd81625493f6c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 20V, Negative-QTOFsplash10-014i-0900000000-913fe378446d8720e3302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Diamino-6-nitrotoluene 40V, Negative-QTOFsplash10-014j-1900000000-8ed928be717d71cd47952017-10-06Wishart 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 IDNot Available
KEGG Compound IDC16396
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96177
PDB IDNot Available
ChEBI ID19342
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Arylamine N-acetyltransferase 1
General function:
Involved in acetyltransferase activity
Specific function:
Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:
NAT1
Uniprot ID:
P18440
Molecular weight:
33898.445
Reactions
2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme Adetails
Enzyme Details
2. Arylamine N-acetyltransferase 2
General function:
Involved in acetyltransferase activity
Specific function:
Participates in the detoxification of a plethora of hydrazine and arylamine drugs. Catalyzes the N- or O-acetylation of various arylamine and heterocyclic amine substrates and is able to bioactivate several known carcinogens.
Gene Name:
NAT2
Uniprot ID:
P11245
Molecular weight:
33570.245
Reactions
2,4-Diamino-6-nitrotoluene + Acetyl-CoA → 4-Acetamido-2-amino-6-nitrotoluene + Coenzyme Adetails