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Showing metabocard for 2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)- (HMDB0246460)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:28:45 UTC
Update Date2021-09-26 22:55:33 UTC
HMDB IDHMDB0246460
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-
Description2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-, also known as 4-hydroxyniridazole, belongs to the class of organic compounds known as nitrothiazoles. Nitrothiazoles are compounds containing a thiazole ring which bears a nitro group. Based on a literature review very few articles have been published on 2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)- 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 HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

  Mrv1652309112101292D          

 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
    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
    2.1538   -2.9422    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
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3D MOL for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

HMDB0246460
     RDKit          3D
2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.8261    0.5121   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.3832   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.6463   -1.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    0.7059    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    0.3860    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.3380    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.0663   -0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.2197   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.9868   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.0555   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.3183    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.2207    0.7340 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5363   -0.8307    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    0.5941    1.8066 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8144    0.4413    0.8394 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.7590   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.7131    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.1707    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -1.3429    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -0.2476    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.6850   -1.3846 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
  7  2  1  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
M  CHG  2  12   1  14  -1
M  END
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3D SDF for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

  Mrv1652309112101292D          

 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
    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
    2.1538   -2.9422    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
HMDB0246460

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CN(C(=O)N1)C1=NC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1,3,11H,2H2,(H,8,12)

> <INCHI_KEY>
NMJKHHQCDHSEIJ-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O4S

> <MOLECULAR_WEIGHT>
230.2

> <EXACT_MASS>
230.010975863

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
19.549485046126904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.12157315466666653

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57760054509453

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.367517225280878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5042857344199465

> <JCHEM_POLAR_SURFACE_AREA>
108.60000000000001

> <JCHEM_REFRACTIVITY>
46.8333

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

HMDB0246460
     RDKit          3D
2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-
 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.8261    0.5121   -2.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.3832   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.6463   -1.2703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815    0.7059    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0304    0.3860    0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.3380    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -0.0663   -0.4412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -0.2197   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.9868   -1.0213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -1.0555   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385   -0.3183    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -0.2207    0.7340 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5363   -0.8307    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    0.5941    1.8066 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8144    0.4413    0.8394 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.7590   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.7131    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125    1.1707    0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471   -1.3429    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809   -0.2476    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -1.6850   -1.3846 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
  7  2  1  0
 15  8  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
 10 21  1  0
M  CHG  2  12   1  14  -1
M  END
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PDB for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

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  N   UNK     0       1.575  -4.246   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.099  -2.782   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.365  -2.306   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.345  -1.876   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.345  -0.336   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.099   0.569   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.575   2.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.115   2.033   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       3.591   0.569   0.000  0.00  0.00           S+0
HETATM   12  N   UNK     0       4.021   3.279   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0       3.394   4.686   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.552   3.118   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0       4.021  -5.492   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    1    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

COMPND    HMDB0246460
HETATM    1  O1  UNL     1      -0.826   0.512  -2.728  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.387   0.383  -1.607  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.765   0.646  -1.270  1.00  0.00           N  
HETATM    4  C2  UNL     1      -2.782   0.706   0.181  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.030   0.386   0.697  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.738  -0.338   0.541  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.706  -0.066  -0.441  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.699  -0.220  -0.269  1.00  0.00           C  
HETATM    9  N3  UNL     1       1.473  -0.987  -1.021  1.00  0.00           N  
HETATM   10  C5  UNL     1       2.742  -1.056  -0.779  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.238  -0.318   0.264  1.00  0.00           C  
HETATM   12  N4  UNL     1       4.591  -0.221   0.734  1.00  0.00           N1+
HETATM   13  O3  UNL     1       5.536  -0.831   0.221  1.00  0.00           O  
HETATM   14  O4  UNL     1       4.828   0.594   1.807  1.00  0.00           O1-
HETATM   15  S1  UNL     1       1.814   0.441   0.839  1.00  0.00           S  
HETATM   16  H1  UNL     1      -3.535   0.759  -1.953  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.437   1.713   0.461  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.613   1.171   0.655  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.147  -1.343   0.310  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.381  -0.248   1.580  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.424  -1.685  -1.385  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4   16
CONECT    4    5    6   17
CONECT    5   18
CONECT    6    7   19   20
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10
CONECT   10   11   11   21
CONECT   11   12   15
CONECT   12   13   13   14
END
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SMILES for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

OC1CN(C(=O)N1)C1=NC=C(S1)[N+]([O-])=O
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INCHI for HMDB0246460 (2-Imidazolidinone, 4-hydroxy-1-(5-nitro-2-thiazolyl)-)

InChI=1S/C6H6N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1,3,11H,2H2,(H,8,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-HydroxyniridazoleHMDB
Chemical FormulaC6H6N4O4S
Average Molecular Weight230.2
Monoisotopic Molecular Weight230.010975863
IUPAC Name4-hydroxy-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one
Traditional Name4-hydroxy-1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one
CAS Registry NumberNot Available
SMILES
OC1CN(C(=O)N1)C1=NC=C(S1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H6N4O4S/c11-3-2-9(5(12)8-3)6-7-1-4(15-6)10(13)14/h1,3,11H,2H2,(H,8,12)
InChI KeyNMJKHHQCDHSEIJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrothiazoles. Nitrothiazoles are compounds containing a thiazole ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentNitrothiazoles
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Nitrothiazole
  • 2,5-disubstituted 1,3-thiazole
  • Imidazolidinone
  • Heteroaromatic compound
  • Imidazolidine
  • Organic nitro compound
  • Urea
  • Carbonic acid derivative
  • C-nitro compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
Predicted Chromatographic Properties
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 ID57429395
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44148609
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 ]