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Showing metabocard for Niridazole (HMDB0255625)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:24:24 UTC
Update Date2021-09-26 23:10:37 UTC
HMDB IDHMDB0255625
Secondary Accession NumbersNone
Metabolite Identification
Common NameNiridazole
DescriptionNiridazole 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 Niridazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Niridazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Niridazole 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 HMDB0255625 (Niridazole)

  Mrv1572004201615472D          

 14 15  0  0  0  0            999 V2000
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    5.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    5.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    6.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
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3D MOL for HMDB0255625 (Niridazole)

HMDB0255625
     RDKit          3D
Niridazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.5399   -1.7626    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.5593    0.3041 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2548    0.3642    0.4129 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8970   -0.1713    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.0885    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.1981    0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1153    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0150   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.2334   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.8102   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    0.6283   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.0445   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.4202    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.1365    0.0870 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.9759    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.9008    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.8120   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.1571    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -1.1231   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.8462   -0.6472 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  2  0
 12 13  1  0
  7 14  1  0
 14  4  1  0
 12  8  1  0
  5 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 13 20  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0255625 (Niridazole)

  Mrv1572004201615472D          

 14 15  0  0  0  0            999 V2000
    1.6689    1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    4.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    4.5437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590    5.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615    5.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    6.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    4.5437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255625

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NCCN1C1=NC=C(S1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)

> <INCHI_KEY>
RDXLYGJSWZYTFJ-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3S

> <MOLECULAR_WEIGHT>
214.2

> <EXACT_MASS>
214.016061243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.573343566475174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-nitro-1,3-thiazol-2-yl)-4,5-dihydro-1H-imidazol-2-ol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.3691215806666666

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4654982179946185

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3131634678984212

> <JCHEM_POLAR_SURFACE_AREA>
94.53999999999999

> <JCHEM_REFRACTIVITY>
48.4482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambilhar

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255625 (Niridazole)

HMDB0255625
     RDKit          3D
Niridazole
 20 21  0  0  0  0  0  0  0  0999 V2000
    4.5399   -1.7626    0.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2618   -0.5593    0.3041 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.2548    0.3642    0.4129 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.8970   -0.1713    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    1.0885    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    1.1981    0.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075    0.1153    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.0150   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.2334   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.8102   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    0.6283   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165    1.0445   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    2.4202    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4731   -1.1365    0.0870 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    1.9759    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -1.9008    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -1.8120   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -1.1571    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -1.1231   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706    2.8462   -0.6472 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  2  0
 12 13  1  0
  7 14  1  0
 14  4  1  0
 12  8  1  0
  5 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 13 20  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0255625 (Niridazole)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  C   UNK     0       3.115   3.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.591   5.131   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.115   9.946   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.575   9.946   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.099   5.131   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.345   7.576   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.575   3.667   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       3.591   8.482   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.345   6.036   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       0.670  11.192   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -0.365   5.607   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.861  11.031   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.297  12.599   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       1.099   8.482   0.000  0.00  0.00           S+0
CONECT    1    2    7                                                       
CONECT    2    1    9                                                       
CONECT    3    4    8                                                       
CONECT    4    3   10   14                                                  
CONECT    5    7    9   11                                                  
CONECT    6    8    9   14                                                  
CONECT    7    1    5                                                       
CONECT    8    3    6                                                       
CONECT    9    2    5    6                                                  
CONECT   10    4   12   13                                                  
CONECT   11    5                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0255625 (Niridazole)

COMPND    HMDB0255625
HETATM    1  O1  UNL     1       4.540  -1.763   0.270  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.262  -0.559   0.304  1.00  0.00           N1+
HETATM    3  O2  UNL     1       5.255   0.364   0.413  1.00  0.00           O1-
HETATM    4  C1  UNL     1       2.897  -0.171   0.227  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.348   1.088   0.245  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.067   1.198   0.162  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.307   0.115   0.062  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.091  -0.015  -0.040  1.00  0.00           N  
HETATM    9  C4  UNL     1      -1.839  -1.233  -0.145  1.00  0.00           C  
HETATM   10  C5  UNL     1      -3.292  -0.810  -0.227  1.00  0.00           C  
HETATM   11  N4  UNL     1      -3.209   0.628  -0.158  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.016   1.045  -0.057  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.717   2.420   0.024  1.00  0.00           O  
HETATM   14  S1  UNL     1       1.473  -1.136   0.087  1.00  0.00           S  
HETATM   15  H1  UNL     1       3.015   1.976   0.330  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.704  -1.901   0.757  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.592  -1.812  -1.064  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.882  -1.157   0.646  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.752  -1.123  -1.188  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.071   2.846  -0.647  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6    7    7
CONECT    7    8   14
CONECT    8    9   12
CONECT    9   10   16   17
CONECT   10   11   18   19
CONECT   11   12   12
CONECT   12   13
CONECT   13   20
END
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SMILES for HMDB0255625 (Niridazole)

OC1=NCCN1C1=NC=C(S1)N(=O)=O
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INCHI for HMDB0255625 (Niridazole)

InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
BA-32644niridazoleChEMBL
AmbilharMeSH
CIBA 32.644 baMeSH
NiridazoleMeSH
AmbilarMeSH
32.644 BA, cibaMeSH
BA, ciba 32.644MeSH
Chemical FormulaC6H6N4O3S
Average Molecular Weight214.2
Monoisotopic Molecular Weight214.016061243
IUPAC Name1-(5-nitro-1,3-thiazol-2-yl)-4,5-dihydro-1H-imidazol-2-ol
Traditional Nameambilhar
CAS Registry NumberNot Available
SMILES
OC1=NCCN1C1=NC=C(S1)N(=O)=O
InChI Identifier
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)
InChI KeyRDXLYGJSWZYTFJ-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
  • Imidazolidine
  • Heteroaromatic compound
  • C-nitro compound
  • Carbonic acid derivative
  • Organic nitro compound
  • Urea
  • Azacycle
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 IDDB13661
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5868
KEGG Compound IDC19268
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNiridazole
METLIN IDNot Available
PubChem CompoundNot Available
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 ]