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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:38:43 UTC

Update Date

2021-09-26 23:10:56 UTC

HMDB ID

HMDB0255799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone

Description

2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone 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. Based on a literature review very few articles have been published on 2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2-dimethylpropanal 2,4-dinitrophenylhydrazone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0255799
     RDKit          3D
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.3896   -1.5228    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.3135   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.7108   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.7761   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.2466    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.9735   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.5145    0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.9449    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.3598    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.8978    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.0280    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.5452    0.7562 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1868   -0.1285    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.4778   -0.1465 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3115   -0.4370   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.0428   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3958   -1.6714 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4323   -1.5721   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.3186   -2.3231 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9609   -1.1634    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.1697    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -2.1005   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.3523   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2244   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.2139   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    1.7543    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.0088   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    0.4498    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0613    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.4380    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.0907    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2165    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -1.1662   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 15 33  1  0
M  CHG  4  12   1  14  -1  17   1  19  -1
M  END

  Mrv1652309112117392D          

 19 19  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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   -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
    2.1434    1.2375    0.0000 N   0  3  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
    2.1434    2.0625    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
  2  4  1  0  0  0  0
  5  2  1  4  0  0  0
  5  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  4  14   1  16  -1  17   1  19  -1
M  END
> <DATABASE_ID>
HMDB0255799

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c1-11(2,3)7-12-13-9-5-4-8(14(16)17)6-10(9)15(18)19/h4-7,13H,1-3H3

> <INCHI_KEY>
ORILNCDDCQWASM-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.944363677939794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,2-dimethylpropylidene)-2-(2,4-dinitrophenyl)hydrazine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.062407430666667

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.416317235731405

> <JCHEM_PKA_STRONGEST_BASIC>
3.9922331102884305

> <JCHEM_POLAR_SURFACE_AREA>
110.67000000000002

> <JCHEM_REFRACTIVITY>
69.7994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,2-dimethylpropylidene)-2-(2,4-dinitrophenyl)hydrazine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255799
     RDKit          3D
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.3896   -1.5228    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.3135   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.7108   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.7761   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.2466    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.9735   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.5145    0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.9449    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.3598    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.8978    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.0280    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.5452    0.7562 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1868   -0.1285    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.4778   -0.1465 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3115   -0.4370   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.0428   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3958   -1.6714 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4323   -1.5721   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.3186   -2.3231 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9609   -1.1634    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.1697    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -2.1005   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.3523   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2244   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.2139   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    1.7543    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.0088   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    0.4498    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0613    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.4380    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.0907    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2165    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -1.1662   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 15 33  1  0
M  CHG  4  12   1  14  -1  17   1  19  -1
M  END

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      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.564   8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+1
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O-1
HETATM   17  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+1
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0255799
HETATM    1  C1  UNL     1      -3.390  -1.523   0.565  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.885  -0.313  -0.225  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.660  -0.711  -1.662  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.954   0.776  -0.228  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.702   0.247   0.418  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.853   0.974  -0.226  1.00  0.00           N  
HETATM    7  N2  UNL     1       0.267   1.514   0.365  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.544   0.945   0.343  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.397   1.360   1.396  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.671   0.898   1.557  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.125  -0.028   0.622  1.00  0.00           C  
HETATM   12  N3  UNL     1       5.452  -0.545   0.756  1.00  0.00           N1+
HETATM   13  O1  UNL     1       6.187  -0.128   1.681  1.00  0.00           O  
HETATM   14  O2  UNL     1       5.872  -1.478  -0.147  1.00  0.00           O1-
HETATM   15  C10 UNL     1       3.312  -0.437  -0.402  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.014   0.043  -0.559  1.00  0.00           C  
HETATM   17  N4  UNL     1       1.243  -0.396  -1.671  1.00  0.00           N1+
HETATM   18  O3  UNL     1       1.432  -1.572  -2.134  1.00  0.00           O  
HETATM   19  O4  UNL     1       0.289   0.319  -2.323  1.00  0.00           O1-
HETATM   20  H1  UNL     1      -3.961  -1.163   1.414  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.516  -2.170   0.817  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.063  -2.101  -0.108  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.766  -1.352  -1.703  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.565  -1.224  -2.065  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.434   0.214  -2.231  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.531   1.754   0.150  1.00  0.00           H  
HETATM   27  H8  UNL     1      -4.309   1.009  -1.260  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.828   0.450   0.361  1.00  0.00           H  
HETATM   29  H10 UNL     1      -1.492   0.061   1.472  1.00  0.00           H  
HETATM   30  H11 UNL     1       0.112   2.438   0.863  1.00  0.00           H  
HETATM   31  H12 UNL     1       2.040   2.091   2.135  1.00  0.00           H  
HETATM   32  H13 UNL     1       4.315   1.216   2.361  1.00  0.00           H  
HETATM   33  H14 UNL     1       3.636  -1.166  -1.154  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    5
CONECT    3   23   24   25
CONECT    4   26   27   28
CONECT    5    6    6   29
CONECT    6    7
CONECT    7    8   30
CONECT    8    9    9   16
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   15
CONECT   12   13   13   14
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   18   19
END

HMDB0255799
     RDKit          3D
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone
 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.3896   -1.5228    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -0.3135   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.7108   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    0.7761   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.2466    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.9735   -0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2666    1.5145    0.3651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.9449    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    1.3598    1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.8978    1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1253   -0.0280    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -0.5452    0.7562 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1868   -0.1285    1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -1.4778   -0.1465 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3115   -0.4370   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.0428   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2432   -0.3958   -1.6714 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.4323   -1.5721   -2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    0.3186   -2.3231 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.9609   -1.1634    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158   -2.1697    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0633   -2.1005   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   -1.3523   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -1.2244   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.2139   -2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    1.7543    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087    1.0088   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8275    0.4498    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.0613    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1118    2.4380    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    2.0907    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.2165    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   -1.1662   -1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 15 33  1  0
M  CHG  4  12   1  14  -1  17   1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄N₄O₄

Average Molecular Weight

266.257

Monoisotopic Molecular Weight

266.101504947

IUPAC Name

1-(2,2-dimethylpropylidene)-2-(2,4-dinitrophenyl)hydrazine

Traditional Name

1-(2,2-dimethylpropylidene)-2-(2,4-dinitrophenyl)hydrazine

CAS Registry Number

Not Available

SMILES

CC(C)(C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C11H14N4O4/c1-11(2,3)7-12-13-9-5-4-8(14(16)17)6-10(9)15(18)19/h4-7,13H,1-3H3

InChI Key

ORILNCDDCQWASM-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Phenylhydrazine
C-nitro compound
Organic nitro compound
Hydrazone
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic salt
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.89	ALOGPS
logP	4.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.8 m³·mol⁻¹	ChemAxon
Polarizability	25.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	162.502	30932474
DeepCCS	[M-H]-	159.242	30932474
DeepCCS	[M-2H]-	194.078	30932474
DeepCCS	[M+Na]+	170.243	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone	CC(C)(C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	2964.8	Standard polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone	CC(C)(C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	2232.5	Standard non polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone	CC(C)(C)C=NNC1=C(C=C(C=C1)[N+]([O-])=O)[N+]([O-])=O	2259.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2133.4	Semi standard non polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2190.8	Standard non polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C	2824.3	Standard polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TBDMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2395.5	Semi standard non polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TBDMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2377.0	Standard non polar	33892256
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone,1TBDMS,isomer #1	CC(C)(C)C=NN(C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-])[Si](C)(C)C(C)(C)C	2850.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0avi-9510000000-6adc330adc14f2365c37	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

310496

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

349748

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone (HMDB0255799)

MOL for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

3D MOL for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

3D SDF for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

3D-SDF for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

PDB for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

3D PDB for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

SMILES for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

INCHI for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

Structure for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

3D Structure for HMDB0255799 (2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra