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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:23:35 UTC

Update Date

2021-09-26 23:10:36 UTC

HMDB ID

HMDB0255612

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nimorazole

Description

Nimorazole, also known as naxogin or nulogyl, belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group. Nimorazole (INN) is a nitroimidazole anti-infective. Nimorazole is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nimorazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nimorazole 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

HMDB0255612
     RDKit          3D
Nimorazole
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.6521    0.4414    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.7839    1.0555 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9442    1.8985    1.4918 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0320   -0.0066   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.1682   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.5887   -1.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.7685   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.1938   -0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3121   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    0.9748    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1580    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.3181    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.3024    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.5180    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.2491   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.1591   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.5948   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -0.9256   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.5210   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.2496   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.8387    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.7186    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.6933    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.7139    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.0664    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.7526    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.1755   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.5887   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.2594   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.3263   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  4  1  0
 16 11  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1572004221607022D          

 16 17  0  0  0  0            999 V2000
   -3.6603    4.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    3.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4011    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426    4.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    4.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142    4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  1  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255612

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CN=CN1CCN1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

> <INCHI_KEY>
MDJFHRLTPRPZLY-UHFFFAOYSA-N

> <FORMULA>
C9H14N4O3

> <MOLECULAR_WEIGHT>
226.236

> <EXACT_MASS>
226.106590327

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.996135336287587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]morpholine

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.09212887266666706

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.989639977964553

> <JCHEM_POLAR_SURFACE_AREA>
76.11

> <JCHEM_REFRACTIVITY>
57.5811

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
esclama

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255612
     RDKit          3D
Nimorazole
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.6521    0.4414    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.7839    1.0555 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9442    1.8985    1.4918 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0320   -0.0066   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.1682   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.5887   -1.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.7685   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.1938   -0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3121   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    0.9748    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1580    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.3181    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.3024    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.5180    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.2491   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.1591   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.5948   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -0.9256   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.5210   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.2496   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.8387    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.7186    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.6933    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.7139    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.0664    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.7526    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.1755   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.5887   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.2594   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.3263   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  4  1  0
 16 11  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
M  CHG  2   2   1   3  -1
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -6.833   7.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.512   6.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.617   9.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.442   7.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.082  10.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.906   7.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.556   5.680   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.572   4.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.802   6.585   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.032   4.215   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -8.297   8.138   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -5.048   5.680   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      -3.802   8.125   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -2.468   8.895   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -5.136   8.895   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -11.226   9.090   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   12                                                       
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    9   10                                                       
CONECT    8   10   12                                                       
CONECT    9    7   12   13                                                  
CONECT   10    7    8                                                       
CONECT   11    1    3    4                                                  
CONECT   12    2    8    9                                                  
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0255612
HETATM    1  O1  UNL     1      -4.652   0.441   1.575  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.579   0.784   1.056  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.944   1.898   1.492  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -3.032  -0.007  -0.001  1.00  0.00           C  
HETATM    5  C2  UNL     1      -3.595  -1.168  -0.520  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.777  -1.589  -1.483  1.00  0.00           N  
HETATM    7  C3  UNL     1      -1.723  -0.769  -1.616  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.904   0.194  -0.695  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.994   1.312  -0.494  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.014   0.975   0.545  1.00  0.00           C  
HETATM   11  N4  UNL     1       0.875  -0.158   0.229  1.00  0.00           N  
HETATM   12  C6  UNL     1       1.682  -0.318   1.460  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.776  -1.302   1.112  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.692  -0.518   0.371  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.129  -0.249  -0.845  1.00  0.00           C  
HETATM   16  C9  UNL     1       1.718   0.159  -0.897  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.527  -1.595  -0.159  1.00  0.00           H  
HETATM   18  H2  UNL     1      -0.939  -0.926  -2.344  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.517   1.521  -1.481  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.495   2.250  -0.226  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.685   1.839   0.791  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.475   0.719   1.507  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.072   0.693   1.696  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.999  -0.714   2.240  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.321  -2.066   0.416  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.258  -1.753   1.984  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.298  -1.176  -1.476  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.745   0.589  -1.302  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.621   1.259  -1.125  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.270  -0.326  -1.811  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    8
CONECT    5    6   17
CONECT    6    7    7
CONECT    7    8   18
CONECT    8    9
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   11   12   16
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   15
CONECT   15   16   27   28
CONECT   16   29   30
END

HMDB0255612
     RDKit          3D
Nimorazole
 30 31  0  0  0  0  0  0  0  0999 V2000
   -4.6521    0.4414    1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793    0.7839    1.0555 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9442    1.8985    1.4918 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.0320   -0.0066   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.1682   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773   -1.5887   -1.4832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -0.7685   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    0.1938   -0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    1.3121   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138    0.9748    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750   -0.1580    0.2292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.3181    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.3024    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922   -0.5180    0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.2491   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7179    0.1591   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.5948   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -0.9256   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.5210   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948    2.2496   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.8387    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.7186    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    0.6933    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.7139    2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.0664    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -1.7526    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978   -1.1755   -1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    0.5887   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.2594   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -0.3263   -1.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  4  1  0
 16 11  1  0
  5 17  1  0
  7 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Naxogin	Kegg
Nulogyl	MeSH
Nitrimidazine	MeSH
Esclama	MeSH
Nimorazole	MeSH
Pharmacia brand OF nimorazole	MeSH

Chemical Formula

C₉H₁₄N₄O₃

Average Molecular Weight

226.236

Monoisotopic Molecular Weight

226.106590327

IUPAC Name

4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]morpholine

Traditional Name

esclama

CAS Registry Number

Not Available

SMILES

O=N(=O)C1=CN=CN1CCN1CCOCC1

InChI Identifier

InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11/h7-8H,1-6H2

InChI Key

MDJFHRLTPRPZLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroimidazoles. Nitroimidazoles are compounds containing an imidazole ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Nitroimidazoles

Alternative Parents

Substituents

Nitroaromatic compound
Nitroimidazole
Morpholine
N-substituted imidazole
Oxazinane
Heteroaromatic compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Dialkyl ether
Oxacycle
Azacycle
Ether
Organic oxoazanium
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
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	-0.43	ALOGPS
logP	-0.092	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.58 m³·mol⁻¹	ChemAxon
Polarizability	22 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]+	142.878	30932474
DeepCCS	[M-H]-	140.482	30932474
DeepCCS	[M-2H]-	175.3	30932474
DeepCCS	[M+Na]+	149.758	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.3	32859911
AllCCS	[M+Na]+	154.3	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.0	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nimorazole	O=N(=O)C1=CN=CN1CCN1CCOCC1	2551.4	Standard polar	33892256
Nimorazole	O=N(=O)C1=CN=CN1CCN1CCOCC1	1827.6	Standard non polar	33892256
Nimorazole	O=N(=O)C1=CN=CN1CCN1CCOCC1	1958.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nimorazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rx-5900000000-a75a49286d4de13a78f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nimorazole 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 - Nimorazole 10V, Positive-QTOF	splash10-004i-0390000000-4343afac3edb7b908ffe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nimorazole 20V, Positive-QTOF	splash10-0udi-0910000000-5026f6070ec9b5c6f693	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nimorazole 40V, Positive-QTOF	splash10-0uk9-9300000000-352965995a590c63a72c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nimorazole 10V, Negative-QTOF	splash10-004i-0090000000-1b616df5d7f594f447e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nimorazole 20V, Negative-QTOF	splash10-0h70-9650000000-74c2d3757617171d488c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nimorazole 40V, Negative-QTOF	splash10-0fs5-9400000000-e9f35dbe285c2d74f236	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

DB12172

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nimorazole

METLIN ID

Not Available

PubChem Compound

23009

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 Nimorazole (HMDB0255612)

MOL for HMDB0255612 (Nimorazole)

3D MOL for HMDB0255612 (Nimorazole)

3D SDF for HMDB0255612 (Nimorazole)

3D-SDF for HMDB0255612 (Nimorazole)

PDB for HMDB0255612 (Nimorazole)

3D PDB for HMDB0255612 (Nimorazole)

SMILES for HMDB0255612 (Nimorazole)

INCHI for HMDB0255612 (Nimorazole)

Structure for HMDB0255612 (Nimorazole)

3D Structure for HMDB0255612 (Nimorazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra