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Showing metabocard for 2-hydroxylamino-4,6-dinitrotoluene (HMDB0304072)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:55:18 UTC
Update Date2021-09-24 06:55:18 UTC
HMDB IDHMDB0304072
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxylamino-4,6-dinitrotoluene
Description2-hydroxylamino-4,6-dinitrotoluene, also known as 2-hadnt or 4,6-dinitro-2-hydroxylaminotoluene, is a member of the class of compounds known as dinitrotoluenes. Dinitrotoluenes are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. 2-hydroxylamino-4,6-dinitrotoluene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxylamino-4,6-dinitrotoluene can be found in a number of food items such as rye, jujube, komatsuna, and allspice, which makes 2-hydroxylamino-4,6-dinitrotoluene a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)


  Mrv1533005141512322D          

 15 15  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
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  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
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 12  2  0  0  0  0
M  CHG  4   8   1  10  -1  13   1  15  -1
M  END
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3D MOL for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

HMDB0304072
     RDKit          3D
2-hydroxylamino-4,6-dinitrotoluene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1775   -0.8377    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.3914    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.9119   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.8965   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    3.1514   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.2442   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    0.3281   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.7293   -0.5922 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0409   -0.1072   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    2.0055   -0.9842 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5124   -0.9575    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.3402    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -2.6616    0.7721 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8556   -3.3100    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -3.2602    0.5195 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8397    0.0232    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -1.5229   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -1.4339    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.6932   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    3.2653   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    2.2764   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -1.7025    0.1933 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  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 11 22  1  0
M  CHG  4   8   1  10  -1  13   1  15  -1
M  END
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3D SDF for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)


  Mrv1533005141512322D          

 15 15  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
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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  3  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  5  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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  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
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  2 12  2  0  0  0  0
M  CHG  4   8   1  10  -1  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0304072

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3

> <INCHI_KEY>
KONVLHWTMAMGAA-UHFFFAOYSA-N

> <FORMULA>
C7H7N3O5

> <MOLECULAR_WEIGHT>
213.149

> <EXACT_MASS>
213.038570337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09433075273496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methyl-3,5-dinitrophenyl)hydroxylamine

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.8749054926666666

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.929377803354832

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.561809699429462

> <JCHEM_PKA_STRONGEST_BASIC>
1.829047344824474

> <JCHEM_POLAR_SURFACE_AREA>
118.53999999999999

> <JCHEM_REFRACTIVITY>
50.72740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methyl-3,5-dinitrophenyl)hydroxylamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

HMDB0304072
     RDKit          3D
2-hydroxylamino-4,6-dinitrotoluene
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.1775   -0.8377    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.3914    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    0.9119   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    1.8965   -0.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    3.1514   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.2442   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045    0.3281   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    0.7293   -0.5922 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.0409   -0.1072   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208    2.0055   -0.9842 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5124   -0.9575    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958   -1.3402    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -2.6616    0.7721 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.8556   -3.3100    1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2267   -3.2602    0.5195 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.8397    0.0232    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225   -1.5229   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -1.4339    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    1.6932   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    3.2653   -1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    2.2764   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3041   -1.7025    0.1933 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  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  2  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
 11 22  1  0
M  CHG  4   8   1  10  -1  13   1  15  -1
M  END
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PDB for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-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  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   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  -3.080   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13    2                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

COMPND    HMDB0304072
HETATM    1  C1  UNL     1      -2.178  -0.838   0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.811  -0.391   0.256  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.542   0.912  -0.142  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.547   1.896  -0.291  1.00  0.00           N  
HETATM    5  O1  UNL     1      -1.217   3.151  -0.657  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.795   1.244  -0.416  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.804   0.328  -0.300  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.134   0.729  -0.592  1.00  0.00           N1+
HETATM    9  O2  UNL     1       4.041  -0.107  -0.484  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.421   2.005  -0.984  1.00  0.00           O1-
HETATM   11  C6  UNL     1       1.512  -0.957   0.095  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.196  -1.340   0.381  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.029  -2.662   0.772  1.00  0.00           N1+
HETATM   14  O4  UNL     1       0.856  -3.310   1.354  1.00  0.00           O  
HETATM   15  O5  UNL     1      -1.227  -3.260   0.520  1.00  0.00           O1-
HETATM   16  H1  UNL     1      -2.840   0.023   0.782  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.623  -1.523  -0.149  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.112  -1.434   1.555  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.539   1.693  -0.133  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.370   3.265  -1.621  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.971   2.276  -0.726  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.304  -1.703   0.193  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3   12
CONECT    3    4    6
CONECT    4    5   19
CONECT    5   20
CONECT    6    7    7   21
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12   12   22
CONECT   12   13
CONECT   13   14   14   15
END
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SMILES for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0304072 (2-hydroxylamino-4,6-dinitrotoluene)

InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,6-Dinitro-2-hydroxylaminotolueneChEBI
2-HADNTMetaCyc, MeSH
Chemical FormulaC7H7N3O5
Average Molecular Weight213.149
Monoisotopic Molecular Weight213.038570337
IUPAC NameN-(2-methyl-3,5-dinitrophenyl)hydroxylamine
Traditional NameN-(2-methyl-3,5-dinitrophenyl)hydroxylamine
CAS Registry NumberNot Available
SMILES
CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3
InChI KeyKONVLHWTMAMGAA-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
  • Nitrobenzene
  • N-phenylhydroxylamine
  • 1-hydroxylamino, 4-unsubstituted benzenoid
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Nitroaromatic compound
  • Arylhydroxamate
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • N-organohydroxylamine
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic zwitterion
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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
logP1.44ALOGPS
logP1.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.56ChemAxon
pKa (Strongest Basic)1.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area118.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability18.09 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
AllCCS[M+H]+143.64332859911
AllCCS[M+H-H2O]+139.62132859911
AllCCS[M+Na]+148.46332859911
AllCCS[M+NH4]+147.38532859911
AllCCS[M-H]-137.03632859911
AllCCS[M+Na-2H]-137.1932859911
AllCCS[M+HCOO]-137.4432859911
DeepCCS[M+H]+135.33630932474
DeepCCS[M-H]-132.07630932474
DeepCCS[M-2H]-167.74430932474
DeepCCS[M+Na]+143.65730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]1991.3Semi standard non polar33892256
2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]2052.0Standard non polar33892256
2-hydroxylamino-4,6-dinitrotoluene,1TMS,isomer #1CC1=C(N(O)[Si](C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]2654.4Standard polar33892256
2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]2299.1Semi standard non polar33892256
2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]2177.4Standard non polar33892256
2-hydroxylamino-4,6-dinitrotoluene,1TBDMS,isomer #1CC1=C(N(O)[Si](C)(C)C(C)(C)C)C=C([N+](=O)[O-])C=C1[N+](=O)[O-]2716.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 10V, Positive-QTOFsplash10-03di-0190000000-106316af3f878c4dc3c52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 20V, Positive-QTOFsplash10-0002-0920000000-164ea57b19341a6fe3602019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 40V, Positive-QTOFsplash10-0301-1900000000-da80eb71aec5be0e3c2f2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 10V, Negative-QTOFsplash10-03di-0090000000-f498cdbad6a811ea2c012019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 20V, Negative-QTOFsplash10-03di-0090000000-089340c22e1d0e4b61812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxylamino-4,6-dinitrotoluene 40V, Negative-QTOFsplash10-03di-2090000000-54b29675e81cceb09c852019-02-23Wishart 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 IDFDB030336
KNApSAcK IDNot Available
Chemspider ID4588399
KEGG Compound IDC16393
BioCyc IDCPD-10447
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID19644
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