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Showing metabocard for Nitrefazole (HMDB0255633)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:24:56 UTC
Update Date2021-09-26 23:10:38 UTC
HMDB IDHMDB0255633
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrefazole
DescriptionNitrefazole, also known as altimol, belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Nitrefazole is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrefazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrefazole 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255633 (Nitrefazole)


  Mrv1572004221606202D          

 18 19  0  0  0  0            999 V2000
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0255633 (Nitrefazole)

HMDB0255633
     RDKit          3D
Nitrefazole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.6459   -2.2319   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.8355   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.3078    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    0.9889    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.8961    0.6498 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.3434    1.4975    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    3.1744    1.0104 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7793    1.2550    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.1455    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.0712    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.6684   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.6342   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.0175   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.0779   -0.1918 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1965   -0.6796    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.5310   -1.2374 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4669   -0.6282    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -0.5765    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -2.7310    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.2718   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.8217   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    2.2134    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    1.1868   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    1.1088   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.1288    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.0628    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
  9  2  1  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 17 25  1  0
 18 26  1  0
M  CHG  4   5   1   7  -1  14   1  16  -1
M  END
Download

3D SDF for HMDB0255633 (Nitrefazole)


  Mrv1572004221606202D          

 18 19  0  0  0  0            999 V2000
   -2.2197    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -1.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944   -2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255633

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3

> <INCHI_KEY>
NMTBSNPBIGRZBL-UHFFFAOYSA-N

> <FORMULA>
C10H8N4O4

> <MOLECULAR_WEIGHT>
248.198

> <EXACT_MASS>
248.054554754

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.654893929325574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.333900946666666

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09577994476636886

> <JCHEM_POLAR_SURFACE_AREA>
109.45999999999998

> <JCHEM_REFRACTIVITY>
73.40999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrefazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255633 (Nitrefazole)

HMDB0255633
     RDKit          3D
Nitrefazole
 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.6459   -2.2319   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906   -0.8355   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -0.3078    0.0042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    0.9889    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722    1.8961    0.6498 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.3434    1.4975    0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8583    3.1744    1.0104 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.7793    1.2550    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.1455    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.0712    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113    0.6684   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.6342   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.0175   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.0779   -0.1918 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1965   -0.6796    0.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.5310   -1.2374 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.4669   -0.6282    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -0.5765    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -2.7310    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.2718   -1.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -2.8217   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    2.2134    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    1.1868   -1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    1.1088   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.1288    1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.0628    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
  9  2  1  0
 18 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  8 22  1  0
 11 23  1  0
 12 24  1  0
 17 25  1  0
 18 26  1  0
M  CHG  4   5   1   7  -1  14   1  16  -1
M  END
Download

PDB for HMDB0255633 (Nitrefazole)

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      -4.143   0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.419  -0.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.739   0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.514  -1.993   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.644  -0.426   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.793   0.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.017  -1.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -3.714   3.370   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.698   1.905   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.923  -3.078   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -2.468   5.815   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       3.454  -2.917   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.296  -4.485   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.802   6.585   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.134   6.585   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    4    8                                                       
CONECT    3    5    8                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6   10   12                                                       
CONECT    7    1   11   12                                                  
CONECT    8    2    3   12                                                  
CONECT    9    4    5   13                                                  
CONECT   10    6   11   14                                                  
CONECT   11    7   10                                                       
CONECT   12    6    7    8                                                  
CONECT   13    9   15   16                                                  
CONECT   14   10   17   18                                                  
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   14                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0255633 (Nitrefazole)

COMPND    HMDB0255633
HETATM    1  C1  UNL     1      -1.646  -2.232  -0.571  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.991  -0.836  -0.166  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.213  -0.308   0.004  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.120   0.989   0.374  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.172   1.896   0.650  1.00  0.00           N1+
HETATM    6  O1  UNL     1      -5.343   1.498   0.555  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.858   3.174   1.010  1.00  0.00           O1-
HETATM    8  C4  UNL     1      -1.779   1.255   0.428  1.00  0.00           C  
HETATM    9  N3  UNL     1      -1.093   0.145   0.100  1.00  0.00           N  
HETATM   10  C5  UNL     1       0.323   0.071   0.056  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.011   0.668  -0.975  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.384   0.634  -1.078  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.126  -0.017  -0.124  1.00  0.00           C  
HETATM   14  N4  UNL     1       4.563  -0.078  -0.192  1.00  0.00           N1+
HETATM   15  O3  UNL     1       5.197  -0.680   0.695  1.00  0.00           O  
HETATM   16  O4  UNL     1       5.211   0.531  -1.237  1.00  0.00           O1-
HETATM   17  C9  UNL     1       2.467  -0.628   0.926  1.00  0.00           C  
HETATM   18  C10 UNL     1       1.088  -0.576   1.002  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.993  -2.731   0.172  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.263  -2.272  -1.599  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.606  -2.822  -0.582  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.303   2.213   0.695  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.396   1.187  -1.732  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.909   1.109  -1.895  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.081  -1.129   1.654  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.625  -1.063   1.831  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    9
CONECT    3    4
CONECT    4    5    8    8
CONECT    5    6    6    7
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   11   18
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   17
CONECT   14   15   15   16
CONECT   17   18   18   25
CONECT   18   26
END
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SMILES for HMDB0255633 (Nitrefazole)

CC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0255633 (Nitrefazole)

InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
AltimolMeSH
NitrefazolMeSH
EMD-15-700nitrefazoleChEMBL
NitrefazoleMeSH
Chemical FormulaC10H8N4O4
Average Molecular Weight248.198
Monoisotopic Molecular Weight248.054554754
IUPAC Name2-methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole
Traditional Namenitrefazole
CAS Registry NumberNot Available
SMILES
CC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C10H8N4O4/c1-7-11-10(14(17)18)6-12(7)8-2-4-9(5-3-8)13(15)16/h2-6H,1H3
InChI KeyNMTBSNPBIGRZBL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 1-phenylimidazole
  • Nitrobenzene
  • 1,2,4-trisubstituted-imidazole
  • Nitroaromatic compound
  • Nitroimidazole
  • Trisubstituted imidazole
  • Monocyclic benzene moiety
  • N-substituted imidazole
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.95ALOGPS
logP2.33ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-0.096ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area109.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.41 m³·mol⁻¹ChemAxon
Polarizability22.65 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.08430932474
DeepCCS[M-H]-152.72630932474
DeepCCS[M-2H]-185.71830932474
DeepCCS[M+Na]+161.17730932474
AllCCS[M+H]+152.532859911
AllCCS[M+H-H2O]+148.732859911
AllCCS[M+NH4]+156.032859911
AllCCS[M+Na]+157.032859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-151.532859911
AllCCS[M+HCOO]-150.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitrefazoleCC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O3180.4Standard polar33892256
NitrefazoleCC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O2223.6Standard non polar33892256
NitrefazoleCC1=NC(=CN1C1=CC=C(C=C1)N(=O)=O)N(=O)=O2441.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrefazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udj-5940000000-a240e022223b8265dfc02021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrefazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 10V, Positive-QTOFsplash10-0002-0090000000-7de0188354037d034d252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 20V, Positive-QTOFsplash10-002b-0090000000-0ab1bf01252f6f0d9d302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 40V, Positive-QTOFsplash10-004i-7490000000-a38b697ea102650d9e1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 10V, Negative-QTOFsplash10-0002-0090000000-5d4a7b184343a279682e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 20V, Negative-QTOFsplash10-006t-7190000000-850654adfb84809db4ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrefazole 40V, Negative-QTOFsplash10-0006-9010000000-e09f0e08d6082bbdd6872016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71900
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]