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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:11:41 UTC

Update Date

2021-09-26 22:55:02 UTC

HMDB ID

HMDB0246159

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dansyl hydrazine

Description

Dansyl hydrazine belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a significant number of articles have been published on Dansyl hydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dansyl hydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dansyl hydrazine 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

HMDB0246159
     RDKit          3D
Dansyl hydrazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.5552    1.0420   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.0650    0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -0.6075    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.6608   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.9908   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.6341   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.8589   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.5235    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.1866    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.5748    0.0919 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5117   -1.1254   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6828    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.5513    0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.2278   -0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.5176    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.1439    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.4313    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.0735    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8818   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6811   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.3702   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.3000    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -0.3206    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.7243    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -2.5905   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.6910   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.3107   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.1607    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.6664   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    1.5333   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.0603    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.2077    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    1.9252    0.6072 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

  Mrv1652309112101112D          

 18 19  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
    0.0000    0.8250    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 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
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246159

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3

> <INCHI_KEY>
KPQYDVAFRDWIBW-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O2S

> <MOLECULAR_WEIGHT>
265.33

> <EXACT_MASS>
265.088497909

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.278690202972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonohydrazide

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.3803215079999998

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.756424772177937

> <JCHEM_PKA_STRONGEST_BASIC>
4.618163723879064

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
73.5788

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246159
     RDKit          3D
Dansyl hydrazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.5552    1.0420   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.0650    0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -0.6075    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.6608   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.9908   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.6341   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.8589   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.5235    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.1866    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.5748    0.0919 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5117   -1.1254   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6828    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.5513    0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.2278   -0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.5176    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.1439    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.4313    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.0735    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8818   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6811   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.3702   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.3000    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -0.3206    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.7243    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -2.5905   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.6910   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.3107   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.1607    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.6664   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    1.5333   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.0603    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.2077    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    1.9252    0.6072 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       2.667  -4.620   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246159
HETATM    1  C1  UNL     1      -3.555   1.042  -0.770  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.103  -0.065   0.077  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.984  -0.607   1.103  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.827  -0.661  -0.039  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.720  -1.991  -0.366  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.504  -2.634  -0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.616  -1.859  -0.284  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.573  -0.524   0.046  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.742   0.187   0.247  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.309  -0.575   0.092  1.00  0.00           S  
HETATM   11  O1  UNL     1       3.512  -1.125  -1.296  1.00  0.00           O  
HETATM   12  O2  UNL     1       3.426  -1.683   1.113  1.00  0.00           O  
HETATM   13  N2  UNL     1       4.551   0.551   0.398  1.00  0.00           N  
HETATM   14  N3  UNL     1       4.988   1.228  -0.724  1.00  0.00           N  
HETATM   15  C9  UNL     1       1.641   1.518   0.576  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.396   2.144   0.705  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.741   1.431   0.503  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.687   0.073   0.167  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.955   1.882  -0.175  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.410   0.681  -1.395  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.765   1.370  -1.459  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.595  -0.300   2.090  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.037  -0.321   0.932  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.882  -1.724   1.050  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.626  -2.590  -0.533  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.455  -3.691  -0.760  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.589  -2.311  -0.375  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.387   1.161   1.211  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.896   0.666  -1.575  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.984   1.533  -0.643  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.556   2.060   0.730  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.372   3.208   0.969  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.693   1.925   0.607  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4
CONECT    3   22   23   24
CONECT    4    5    5   18
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   18
CONECT    9   10   15
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   28
CONECT   14   29   30
CONECT   15   16   16   31
CONECT   16   17   32
CONECT   17   18   18   33
END

HMDB0246159
     RDKit          3D
Dansyl hydrazine
 33 34  0  0  0  0  0  0  0  0999 V2000
   -3.5552    1.0420   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.0650    0.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -0.6075    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268   -0.6608   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -1.9908   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038   -2.6341   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -1.8589   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731   -0.5235    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.1866    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -0.5748    0.0919 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.5117   -1.1254   -1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.6828    1.1134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.5513    0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.2278   -0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.5176    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    2.1439    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411    1.4313    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    0.0735    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545    1.8818   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096    0.6811   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.3702   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949   -0.3000    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371   -0.3206    0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -1.7243    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -2.5905   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -3.6910   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -2.3107   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    1.1607    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960    0.6664   -1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    1.5333   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.0603    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    3.2077    0.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    1.9252    0.6072 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
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  4  1  0
 18  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dansylhydrazine	HMDB

Chemical Formula

C₁₂H₁₅N₃O₂S

Average Molecular Weight

265.33

Monoisotopic Molecular Weight

265.088497909

IUPAC Name

5-(dimethylamino)naphthalene-1-sulfonohydrazide

Traditional Name

5-(dimethylamino)naphthalene-1-sulfonohydrazide

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN

InChI Identifier

InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3

InChI Key

KPQYDVAFRDWIBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonamide
Naphthalene sulfonamide
1-naphthalene sulfonic acid or derivatives
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Sulfonohydrazide
Hydrazinosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary amine
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.85	ALOGPS
logP	1.38	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	4.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.58 m³·mol⁻¹	ChemAxon
Polarizability	27.28 Å³	ChemAxon
Number of Rings	2	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]+	152.717	30932474
DeepCCS	[M-H]-	150.359	30932474
DeepCCS	[M-2H]-	183.288	30932474
DeepCCS	[M+Na]+	158.81	30932474
AllCCS	[M+H]+	160.4	32859911
AllCCS	[M+H-H2O]+	156.7	32859911
AllCCS	[M+NH4]+	163.8	32859911
AllCCS	[M+Na]+	164.8	32859911
AllCCS	[M-H]-	158.8	32859911
AllCCS	[M+Na-2H]-	158.8	32859911
AllCCS	[M+HCOO]-	159.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dansyl hydrazine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN	3690.4	Standard polar	33892256
Dansyl hydrazine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN	2577.9	Standard non polar	33892256
Dansyl hydrazine	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN	2538.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dansyl hydrazine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C)C=CC=C12	2480.8	Semi standard non polar	33892256
Dansyl hydrazine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C)C=CC=C12	2454.9	Standard non polar	33892256
Dansyl hydrazine,1TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C)C=CC=C12	3421.9	Standard polar	33892256
Dansyl hydrazine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C)C=CC=C12	2430.2	Semi standard non polar	33892256
Dansyl hydrazine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C)C=CC=C12	2507.0	Standard non polar	33892256
Dansyl hydrazine,1TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C)C=CC=C12	4119.9	Standard polar	33892256
Dansyl hydrazine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2451.5	Semi standard non polar	33892256
Dansyl hydrazine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2544.5	Standard non polar	33892256
Dansyl hydrazine,2TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3246.1	Standard polar	33892256
Dansyl hydrazine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2530.4	Semi standard non polar	33892256
Dansyl hydrazine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2641.5	Standard non polar	33892256
Dansyl hydrazine,2TMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3182.4	Standard polar	33892256
Dansyl hydrazine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2602.5	Semi standard non polar	33892256
Dansyl hydrazine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	2753.4	Standard non polar	33892256
Dansyl hydrazine,3TMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=CC=C12	3087.2	Standard polar	33892256
Dansyl hydrazine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C(C)(C)C)C=CC=C12	2752.0	Semi standard non polar	33892256
Dansyl hydrazine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C(C)(C)C)C=CC=C12	2685.4	Standard non polar	33892256
Dansyl hydrazine,1TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)NN[Si](C)(C)C(C)(C)C)C=CC=C12	3440.3	Standard polar	33892256
Dansyl hydrazine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C(C)(C)C)C=CC=C12	2700.7	Semi standard non polar	33892256
Dansyl hydrazine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C(C)(C)C)C=CC=C12	2714.0	Standard non polar	33892256
Dansyl hydrazine,1TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N)[Si](C)(C)C(C)(C)C)C=CC=C12	4066.3	Standard polar	33892256
Dansyl hydrazine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	2923.8	Semi standard non polar	33892256
Dansyl hydrazine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3010.8	Standard non polar	33892256
Dansyl hydrazine,2TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3292.2	Standard polar	33892256
Dansyl hydrazine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	2993.2	Semi standard non polar	33892256
Dansyl hydrazine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3071.9	Standard non polar	33892256
Dansyl hydrazine,2TBDMS,isomer #2	CN(C)C1=CC=CC2=C(S(=O)(=O)NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3247.8	Standard polar	33892256
Dansyl hydrazine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3248.5	Semi standard non polar	33892256
Dansyl hydrazine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3426.3	Standard non polar	33892256
Dansyl hydrazine,3TBDMS,isomer #1	CN(C)C1=CC=CC2=C(S(=O)(=O)N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=CC=C12	3227.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl hydrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-7890000000-f7640bc4be3b3546926f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dansyl hydrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 10V, Positive-QTOF	splash10-014i-0190000000-54f7ac3921ec245953d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 20V, Positive-QTOF	splash10-00di-0930000000-d328904856e1b772dcd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 40V, Positive-QTOF	splash10-11di-0920000000-055c6900babae7f7be5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 10V, Negative-QTOF	splash10-03di-0090000000-d0054ea9c5c38af34ff6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 20V, Negative-QTOF	splash10-00di-0930000000-ef5b28140c2a3b4728ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dansyl hydrazine 40V, Negative-QTOF	splash10-004i-9300000000-96e69c465abbc7db9502	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

85229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94442

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 Dansyl hydrazine (HMDB0246159)

MOL for HMDB0246159 (Dansyl hydrazine)

3D MOL for HMDB0246159 (Dansyl hydrazine)

3D SDF for HMDB0246159 (Dansyl hydrazine)

3D-SDF for HMDB0246159 (Dansyl hydrazine)

PDB for HMDB0246159 (Dansyl hydrazine)

3D PDB for HMDB0246159 (Dansyl hydrazine)

SMILES for HMDB0246159 (Dansyl hydrazine)

INCHI for HMDB0246159 (Dansyl hydrazine)

Structure for HMDB0246159 (Dansyl hydrazine)

3D Structure for HMDB0246159 (Dansyl hydrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra