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Showing metabocard for 4-Amino-2,6-dinitrotoluene (HMDB0246344)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:22:19 UTC
Update Date2021-09-26 22:55:22 UTC
HMDB IDHMDB0246344
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Amino-2,6-dinitrotoluene
Description4-Amino-2,6-dinitrotoluene, also known as 2,6-dinitro-4-aminotoluene or 3,5-dinitro-4-methylaniline, belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 4-Amino-2,6-dinitrotoluene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-Amino-2,6-dinitrotoluene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-2,6-dinitrotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-2,6-dinitrotoluene 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 HMDB0246344 (4-Amino-2,6-dinitrotoluene)


  Mrv1652309112101222D          

 14 14  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
    0.0000    0.0000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  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
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   8   1  10  -1  12   1  14  -1
M  END
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3D MOL for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

HMDB0246344
     RDKit          3D
4-Amino-2,6-dinitrotoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2628   -0.8139    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.3580   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.1894   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -2.5496   -0.5534 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0075   -2.9685   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -3.5360   -0.1838 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5003   -0.6616   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.6592   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.1564   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.4842    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.9950    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.8852    0.5108 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7658    1.7064   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    2.9606    1.3732 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7032   -0.2967    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -1.9000    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -0.4851   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.3394   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    2.1807   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    0.5303    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.5399    0.4360 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
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  CHG  4   4   1   6  -1  12   1  14  -1
M  END
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3D SDF for HMDB0246344 (4-Amino-2,6-dinitrotoluene)


  Mrv1652309112101222D          

 14 14  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
    0.0000    0.0000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  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
    2.1434    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  5  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   8   1  10  -1  12   1  14  -1
M  END
> <DATABASE_ID>
HMDB0246344

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3

> <INCHI_KEY>
KQRJATLINVYHEZ-UHFFFAOYSA-N

> <FORMULA>
C7H7N3O4

> <MOLECULAR_WEIGHT>
197.15

> <EXACT_MASS>
197.043655717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.03014204371951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-3,5-dinitroaniline

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.53770963

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.305920181281806

> <JCHEM_PKA_STRONGEST_BASIC>
0.14776395634387984

> <JCHEM_POLAR_SURFACE_AREA>
112.30000000000001

> <JCHEM_REFRACTIVITY>
48.4406

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-2,6-dinitrotoluene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

HMDB0246344
     RDKit          3D
4-Amino-2,6-dinitrotoluene
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.2628   -0.8139    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.3580   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -1.1894   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160   -2.5496   -0.5534 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0075   -2.9685   -1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -3.5360   -0.1838 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5003   -0.6616   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.6592   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    1.1564   -0.0451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055    1.4842    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074    0.9950    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737    1.8852    0.5108 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7658    1.7064   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    2.9606    1.3732 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7032   -0.2967    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -1.9000    0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -0.4851   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -1.3394   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    2.1807   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    0.5303    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841    2.5399    0.4360 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
  4  6  1  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
M  CHG  4   4   1   6  -1  12   1  14  -1
M  END
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PDB for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM    9  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
HETATM   11  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

COMPND    HMDB0246344
HETATM    1  C1  UNL     1      -2.263  -0.814   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.857  -0.358  -0.013  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.203  -1.189  -0.280  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.016  -2.550  -0.553  1.00  0.00           N1+
HETATM    5  O1  UNL     1      -1.008  -2.968  -1.157  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.900  -3.536  -0.184  1.00  0.00           O1-
HETATM    7  C4  UNL     1       1.500  -0.662  -0.284  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.772   0.659  -0.032  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.101   1.156  -0.045  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.706   1.484   0.233  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.607   0.995   0.245  1.00  0.00           C  
HETATM   12  N3  UNL     1      -1.674   1.885   0.511  1.00  0.00           N1+
HETATM   13  O3  UNL     1      -2.766   1.706  -0.046  1.00  0.00           O  
HETATM   14  O4  UNL     1      -1.483   2.961   1.373  1.00  0.00           O1-
HETATM   15  H1  UNL     1      -2.703  -0.297   0.968  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.399  -1.900   0.176  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.823  -0.485  -0.811  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.305  -1.339  -0.494  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.308   2.181  -0.160  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.920   0.530   0.058  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.884   2.540   0.436  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   11
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    7    8    8   18
CONECT    8    9   10
CONECT    9   19   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   13   13   14
END
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SMILES for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

CC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0246344 (4-Amino-2,6-dinitrotoluene)

InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,6-Dinitro-4-aminotolueneChEBI
3,5-Dinitro-4-methylanilineChEBI
3,5-Dinitro-p-toluidineChEBI
4-ADNTChEBI
4-Amino-1-methyl-2,6-dinitrobenzeneChEBI
4-Methyl-3,5-dinitrobenzenamineChEBI
4-Methyl-3,5-dinitrophenylamineChEBI
NSC 25010ChEBI
4-Methyl-3,5-dinitroanilineHMDB
Chemical FormulaC7H7N3O4
Average Molecular Weight197.15
Monoisotopic Molecular Weight197.043655717
IUPAC Name4-methyl-3,5-dinitroaniline
Traditional Name4-amino-2,6-dinitrotoluene
CAS Registry NumberNot Available
SMILES
CC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H7N3O4/c1-4-6(9(11)12)2-5(8)3-7(4)10(13)14/h2-3H,8H2,1H3
InChI KeyKQRJATLINVYHEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Dinitroaniline
  • Nitrobenzene
  • Nitroaromatic compound
  • Aminotoluene
  • Aniline or substituted anilines
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organic zwitterion
  • 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
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
logP1.8ALOGPS
logP1.54ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.31ChemAxon
pKa (Strongest Basic)0.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area112.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability17.03 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
DeepCCS[M+H]+134.15830932474
DeepCCS[M-H]-130.89830932474
DeepCCS[M-2H]-166.66830932474
DeepCCS[M+Na]+142.67830932474
AllCCS[M+H]+140.132859911
AllCCS[M+H-H2O]+135.932859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Amino-2,6-dinitrotolueneCC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O3004.6Standard polar33892256
4-Amino-2,6-dinitrotolueneCC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O1858.8Standard non polar33892256
4-Amino-2,6-dinitrotolueneCC1=C(C=C(N)C=C1[N+]([O-])=O)[N+]([O-])=O1928.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Amino-2,6-dinitrotoluene,1TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]1900.3Semi standard non polar33892256
4-Amino-2,6-dinitrotoluene,1TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2062.7Standard non polar33892256
4-Amino-2,6-dinitrotoluene,1TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C)C=C1[N+](=O)[O-]2392.0Standard polar33892256
4-Amino-2,6-dinitrotoluene,2TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]1952.8Semi standard non polar33892256
4-Amino-2,6-dinitrotoluene,2TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2115.3Standard non polar33892256
4-Amino-2,6-dinitrotoluene,2TMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1[N+](=O)[O-]2310.7Standard polar33892256
4-Amino-2,6-dinitrotoluene,1TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2221.7Semi standard non polar33892256
4-Amino-2,6-dinitrotoluene,1TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2183.9Standard non polar33892256
4-Amino-2,6-dinitrotoluene,1TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2488.4Standard polar33892256
4-Amino-2,6-dinitrotoluene,2TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2480.3Semi standard non polar33892256
4-Amino-2,6-dinitrotoluene,2TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2484.2Standard non polar33892256
4-Amino-2,6-dinitrotoluene,2TBDMS,isomer #1CC1=C([N+](=O)[O-])C=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1[N+](=O)[O-]2448.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,6-dinitrotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fft-4900000000-2588189d9778044d38602021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Amino-2,6-dinitrotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID27494
KEGG Compound IDC16394
BioCyc IDCPD-10455
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29574
PDB IDNot Available
ChEBI ID77424
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 ]