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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:02:04 UTC

Update Date

2021-09-26 22:51:06 UTC

HMDB ID

HMDB0243808

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol

Description

1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol, also known as 6-(ethyl-(2-hydroxypropyl)amino)-3-hydrazinopyridazine, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 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

HMDB0243808
     RDKit          3D
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7800   -2.5909    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.9943    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.5859    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.4875    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.5811    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    1.7936    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.7566   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.2261    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.2080   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.1584   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5047   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.8951   -1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    1.2489   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.4757    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1189    1.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.9221   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.9825    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.5096   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -2.1084    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.5464    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.3594    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4809    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.2926    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.8893   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    2.7217    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6333    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.2932   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4856   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.1717   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.9129   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.3897   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    1.5796    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END


  Mrv1652309102123022D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  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
    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  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  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  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243808

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC(C)O)C1=NN=C(NN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17N5O/c1-3-14(6-7(2)15)9-5-4-8(11-10)12-13-9/h4-5,7,15H,3,6,10H2,1-2H3,(H,11,12)

> <INCHI_KEY>
OWMCFGLDBWRVDZ-UHFFFAOYSA-N

> <FORMULA>
C9H17N5O

> <MOLECULAR_WEIGHT>
211.269

> <EXACT_MASS>
211.143310187

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.78385650911096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[ethyl(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
0.5476859330000001

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.270935880189693

> <JCHEM_PKA_STRONGEST_BASIC>
8.92947968016487

> <JCHEM_POLAR_SURFACE_AREA>
87.3

> <JCHEM_REFRACTIVITY>
63.986399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[ethyl(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243808
     RDKit          3D
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7800   -2.5909    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.9943    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.5859    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.4875    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.5811    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    1.7936    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.7566   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.2261    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.2080   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.1584   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5047   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.8951   -1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    1.2489   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.4757    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1189    1.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.9221   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.9825    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.5096   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -2.1084    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.5464    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.3594    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4809    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.2926    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.8893   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    2.7217    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6333    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.2932   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4856   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.1717   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.9129   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.3897   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    1.5796    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0243808
HETATM    1  C1  UNL     1      -1.780  -2.591   0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.747  -1.994   0.989  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.497  -0.586   0.786  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.399   0.487   1.108  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.636   0.581   0.281  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.484   1.794   0.718  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.364   0.757  -1.078  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.740  -0.226   0.212  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.951  -0.208  -1.144  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.177   0.158  -1.663  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.180   0.505  -0.788  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.471   0.895  -1.282  1.00  0.00           N  
HETATM   13  N3  UNL     1       5.464   1.249  -0.386  1.00  0.00           N  
HETATM   14  N4  UNL     1       2.939   0.476   0.537  1.00  0.00           N  
HETATM   15  N5  UNL     1       1.749   0.119   1.014  1.00  0.00           N  
HETATM   16  H1  UNL     1      -2.002  -1.922  -0.735  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.659  -2.982   0.649  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.310  -3.510  -0.375  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.089  -2.108   2.075  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.194  -2.546   0.949  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.718   0.359   2.188  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.881   1.481   1.125  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.301  -0.293   0.391  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.301   1.889  -0.024  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.862   2.722   0.659  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.950   1.633   1.700  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.069   1.293  -1.509  1.00  0.00           H  
HETATM   28  H13 UNL     1       0.147  -0.486  -1.846  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.336   0.172  -2.726  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.662   0.913  -2.300  1.00  0.00           H  
HETATM   31  H16 UNL     1       6.005   0.390  -0.144  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.033   1.580   0.527  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    8
CONECT    4    5   21   22
CONECT    5    6    7   23
CONECT    6   24   25   26
CONECT    7   27
CONECT    8    9    9   15
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   14
CONECT   12   13   30
CONECT   13   31   32
CONECT   14   15   15
END

HMDB0243808
     RDKit          3D
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol
 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.7800   -2.5909    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -1.9943    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -0.5859    0.7855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    0.4875    1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357    0.5811    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    1.7936    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    0.7566   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.2261    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.2080   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    0.1584   -1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5047   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.8951   -1.2815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    1.2489   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    0.4757    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    0.1189    1.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0016   -1.9221   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -2.9825    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.5096   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0892   -2.1084    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942   -2.5464    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7184    0.3594    2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807    1.4809    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011   -0.2926    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009    1.8893   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    2.7217    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.6333    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0694    1.2932   -1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4856   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.1717   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    0.9129   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0054    0.3897   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327    1.5796    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(Ethyl-(2-hydroxypropyl)amino)-3-hydrazinopyridazine	HMDB
6-(Ethyl-(2-hydroxypropyl)amino)-3-hydrazinopyridazine hydrochloride	HMDB

Chemical Formula

C₉H₁₇N₅O

Average Molecular Weight

211.269

Monoisotopic Molecular Weight

211.143310187

IUPAC Name

1-[ethyl(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol

Traditional Name

1-[ethyl(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol

CAS Registry Number

Not Available

SMILES

CCN(CC(C)O)C1=NN=C(NN)C=C1

InChI Identifier

InChI=1S/C9H17N5O/c1-3-14(6-7(2)15)9-5-4-8(11-10)12-13-9/h4-5,7,15H,3,6,10H2,1-2H3,(H,11,12)

InChI Key

OWMCFGLDBWRVDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyridazine
Imidolactam
Pyridazine
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Hydrazine derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	0.54	ALOGPS
logP	0.55	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	15.27	ChemAxon
pKa (Strongest Basic)	8.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	87.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.99 m³·mol⁻¹	ChemAxon
Polarizability	22.78 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]+	148.757	30932474
DeepCCS	[M-H]-	146.399	30932474
DeepCCS	[M-2H]-	181.265	30932474
DeepCCS	[M+Na]+	156.073	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol	CCN(CC(C)O)C1=NN=C(NN)C=C1	2802.9	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol	CCN(CC(C)O)C1=NN=C(NN)C=C1	1939.8	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol	CCN(CC(C)O)C1=NN=C(NN)C=C1	2140.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN[Si](C)(C)C)N=N1	2149.5	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN[Si](C)(C)C)N=N1	1986.1	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN[Si](C)(C)C)N=N1	3120.9	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N)[Si](C)(C)C)N=N1	2056.6	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N)[Si](C)(C)C)N=N1	2106.7	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N)[Si](C)(C)C)N=N1	3182.2	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2147.0	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2092.0	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2961.9	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	2222.9	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	2150.3	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	3192.8	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2164.7	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2076.7	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N[Si](C)(C)C)[Si](C)(C)C)N=N1	2697.4	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	2183.8	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	2159.0	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #2	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(NN([Si](C)(C)C)[Si](C)(C)C)N=N1	2953.3	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2178.1	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2149.3	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2721.4	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2226.5	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2183.3	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TMS,isomer #1	CCN(CC(C)O[Si](C)(C)C)C1=CC=C(N(N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N=N1	2506.9	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN[Si](C)(C)C(C)(C)C)N=N1	2549.1	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN[Si](C)(C)C(C)(C)C)N=N1	2498.1	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN[Si](C)(C)C(C)(C)C)N=N1	3261.3	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=N1	2442.8	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=N1	2559.7	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N)[Si](C)(C)C(C)(C)C)N=N1	3254.5	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2511.4	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2558.2	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	3071.7	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2547.0	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2560.1	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,2TBDMS,isomer #4	CCN(CC(C)O)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	3307.6	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2681.7	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2755.9	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2953.6	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2718.4	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2813.0	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #2	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(NN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	3169.8	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2707.6	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2801.1	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,3TBDMS,isomer #3	CCN(CC(C)O)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2915.1	Standard polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2891.5	Semi standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2981.0	Standard non polar	33892256
1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol,4TBDMS,isomer #1	CCN(CC(C)O[Si](C)(C)C(C)(C)C)C1=CC=C(N(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=N1	2856.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fr2-6900000000-ebbf4bcfcef1bcec7343	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 10V, Positive-QTOF	splash10-03di-0090000000-fbb845b597af907569c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 20V, Positive-QTOF	splash10-03di-0290000000-8264c33448337de3813b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 40V, Positive-QTOF	splash10-00g0-0900000000-27659bc66d1f2e72d097	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 10V, Negative-QTOF	splash10-03di-0970000000-7926d0040e162a36b96c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 20V, Negative-QTOF	splash10-03di-0900000000-f09604f6154d2d3ac580	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol 40V, Negative-QTOF	splash10-06vi-9700000000-cb7bc0416598c3ee5717	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

114948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129853

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 1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol (HMDB0243808)

MOL for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

3D MOL for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

3D SDF for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

3D-SDF for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

PDB for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

3D PDB for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

SMILES for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

INCHI for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

Structure for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

3D Structure for HMDB0243808 (1-[Ethyl-(6-hydrazinylpyridazin-3-yl)amino]propan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra