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Showing metabocard for 4-Ketoniridazole (HMDB0246482)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:30:03 UTC
Update Date2021-09-26 22:55:36 UTC
HMDB IDHMDB0246482
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Ketoniridazole
Description4-Ketoniridazole belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on 4-Ketoniridazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-ketoniridazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Ketoniridazole 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 HMDB0246482 (4-Ketoniridazole)


  Mrv1652309112101302D          

 15 16  0  0  0  0            999 V2000
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8183    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.6705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
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3D MOL for HMDB0246482 (4-Ketoniridazole)

HMDB0246482
     RDKit          3D
4-Ketoniridazole
 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.4920   -0.1739   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.2380   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.5019   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2842    0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.0505    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.7465    0.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.9443    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.4140   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.5018   -0.8339 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5652    0.0346   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -1.1797   -0.0811 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4979    0.3519   -1.0908 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.4091    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    2.3300    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3840    0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.5640   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.4959    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.5227    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.0634    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15  2  1  0
 12  5  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
 15 19  1  0
M  CHG  2   9   1  11  -1
M  END
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3D SDF for HMDB0246482 (4-Ketoniridazole)


  Mrv1652309112101302D          

 15 16  0  0  0  0            999 V2000
    1.9239   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -2.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -2.2748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -1.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    0.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.3047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    1.7568    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8183    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    1.6705    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  2  13   1  15  -1
M  END
> <DATABASE_ID>
HMDB0246482

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1H,2H2,(H,8,11,12)

> <INCHI_KEY>
CFWSFZFUNZRIFO-UHFFFAOYSA-N

> <FORMULA>
C6H4N4O4S

> <MOLECULAR_WEIGHT>
228.18

> <EXACT_MASS>
227.995325799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.771464831480507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-nitro-1,3-thiazol-2-yl)imidazolidine-2,4-dione

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.11956300700000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.759125026820463

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.003400949634186

> <JCHEM_PKA_STRONGEST_BASIC>
-5.187682621389526

> <JCHEM_POLAR_SURFACE_AREA>
105.44

> <JCHEM_REFRACTIVITY>
45.8825

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-nitro-1,3-thiazol-2-yl)imidazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246482 (4-Ketoniridazole)

HMDB0246482
     RDKit          3D
4-Ketoniridazole
 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.4920   -0.1739   -0.6026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3851    0.2380   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042   -0.5019   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2842    0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163   -0.0505    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.7465    0.9662 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.9443    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.4140   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -0.5018   -0.8339 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.5652    0.0346   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -1.1797   -0.0811 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4979    0.3519   -1.0908 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451    1.4091    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991    2.3300    1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    1.3840    0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.5640   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919   -1.4959    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -1.5227    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    2.0634    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
  4 13  1  0
 13 14  2  0
 13 15  1  0
 15  2  1  0
 12  5  1  0
  3 16  1  0
  3 17  1  0
  7 18  1  0
 15 19  1  0
M  CHG  2   9   1  11  -1
M  END
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PDB for HMDB0246482 (4-Ketoniridazole)

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       3.591  -2.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.115  -4.246   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.021  -5.492   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.575  -4.246   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.365  -2.306   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.099   0.569   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       3.591   0.569   0.000  0.00  0.00           S+0
HETATM   13  N   UNK     0       4.021   3.279   0.000  0.00  0.00           N+1
HETATM   14  O   UNK     0       3.394   4.686   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.552   3.118   0.000  0.00  0.00           O-1
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0246482 (4-Ketoniridazole)

COMPND    HMDB0246482
HETATM    1  O1  UNL     1      -4.492  -0.174  -0.603  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.385   0.238  -0.187  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.104  -0.502  -0.470  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.072   0.284   0.146  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.316  -0.050   0.106  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.041  -0.747   0.966  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.306  -0.944   0.748  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.850  -0.414  -0.386  1.00  0.00           C  
HETATM    9  N3  UNL     1       4.213  -0.502  -0.834  1.00  0.00           N1+
HETATM   10  O2  UNL     1       4.565   0.035  -1.895  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.113  -1.180  -0.081  1.00  0.00           O1-
HETATM   12  S1  UNL     1       1.498   0.352  -1.091  1.00  0.00           S  
HETATM   13  C6  UNL     1      -1.645   1.409   0.780  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.099   2.330   1.432  1.00  0.00           O  
HETATM   15  N4  UNL     1      -3.069   1.384   0.576  1.00  0.00           N  
HETATM   16  H1  UNL     1      -2.007  -0.564  -1.577  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.192  -1.496   0.014  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.946  -1.523   1.446  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.784   2.063   0.910  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5   13
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   13   14   14   15
CONECT   15   19
END
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SMILES for HMDB0246482 (4-Ketoniridazole)

[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O
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INCHI for HMDB0246482 (4-Ketoniridazole)

InChI=1S/C6H4N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1H,2H2,(H,8,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H4N4O4S
Average Molecular Weight228.18
Monoisotopic Molecular Weight227.995325799
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)imidazolidine-2,4-dione
Traditional Name1-(5-nitro-1,3-thiazol-2-yl)imidazolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O
InChI Identifier
InChI=1S/C6H4N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1H,2H2,(H,8,11,12)
InChI KeyCFWSFZFUNZRIFO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassImidazolidines
Direct ParentHydantoins
Alternative Parents
Substituents
  • Hydantoin
  • Alpha-amino acid or derivatives
  • Nitroaromatic compound
  • Nitrothiazole
  • 2,5-disubstituted 1,3-thiazole
  • N-acyl urea
  • Ureide
  • Azole
  • Dicarboximide
  • Thiazole
  • Heteroaromatic compound
  • Urea
  • Organic nitro compound
  • Carbonic acid derivative
  • C-nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
logP-0.23ALOGPS
logP-0.12ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area105.44 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.88 m³·mol⁻¹ChemAxon
Polarizability18.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.28730932474
DeepCCS[M-H]-139.9530932474
DeepCCS[M-2H]-173.53830932474
DeepCCS[M+Na]+148.19830932474
AllCCS[M+H]+146.132859911
AllCCS[M+H-H2O]+142.232859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.732859911
AllCCS[M-H]-142.332859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-142.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2055 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.74 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid678.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid345.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid75.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid193.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid280.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid421.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)794.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid672.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid968.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate624.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA407.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water320.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ketoniridazole[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O3429.2Standard polar33892256
4-Ketoniridazole[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O2451.5Standard non polar33892256
4-Ketoniridazole[O-][N+](=O)C1=CN=C(S1)N1CC(=O)NC1=O2330.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Ketoniridazole,1TMS,isomer #1C[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O2347.9Semi standard non polar33892256
4-Ketoniridazole,1TMS,isomer #1C[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O2241.2Standard non polar33892256
4-Ketoniridazole,1TMS,isomer #1C[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O3408.5Standard polar33892256
4-Ketoniridazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O2577.6Semi standard non polar33892256
4-Ketoniridazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O2486.1Standard non polar33892256
4-Ketoniridazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C(=O)CN(C2=NC=C([N+](=O)[O-])S2)C1=O3374.0Standard polar33892256
Spectra
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 ID170680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound197080
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 ]