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Showing metabocard for Etanidazole (HMDB0251988)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:39:36 UTC
Update Date2021-09-26 23:04:18 UTC
HMDB IDHMDB0251988
Secondary Accession NumbersNone
Metabolite Identification
Common NameEtanidazole
DescriptionEtanidazole, also known as radinyl, belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Based on a literature review a significant number of articles have been published on Etanidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Etanidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etanidazole 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 HMDB0251988 (Etanidazole)

  Mrv1572004221604452D          

 15 15  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  4  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0251988 (Etanidazole)

HMDB0251988
     RDKit          3D
Etanidazole
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.7236    2.8320   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.1649   -0.6780 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8341    2.6895   -0.3440 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5629    0.9570   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    0.4127   -0.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.7361    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8900    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    0.1554    0.7252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.2998    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.3747    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -1.7421    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.3110   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -0.3555   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.3993   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.9438    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -1.4137    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.7420    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.3535    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.1854    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.3590    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.2062   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.3857   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -0.9219   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.8426    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.0222    0.1004 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
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  4  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0251988 (Etanidazole)

  Mrv1572004221604452D          

 15 15  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  4  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251988

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN=C(O)CN1C=CN=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)

> <INCHI_KEY>
WCDWBPCFGJXFJZ-UHFFFAOYSA-N

> <FORMULA>
C7H10N4O4

> <MOLECULAR_WEIGHT>
214.181

> <EXACT_MASS>
214.070204818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.196636531644472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)ethanimidic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.7734481149869263

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.573347919618886

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.086523807169236

> <JCHEM_PKA_STRONGEST_BASIC>
4.111455009210748

> <JCHEM_POLAR_SURFACE_AREA>
116.46000000000001

> <JCHEM_REFRACTIVITY>
50.324999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etanidazole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251988 (Etanidazole)

HMDB0251988
     RDKit          3D
Etanidazole
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.7236    2.8320   -1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    2.1649   -0.6780 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8341    2.6895   -0.3440 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5629    0.9570   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    0.4127   -0.4669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -0.7361    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -0.8900    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    0.1554    0.7252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    0.2998    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -0.3747    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -1.7421    0.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.3110   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -0.3555   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523   -0.3993   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302    0.9438    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737   -1.4137    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131   -1.7420    1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    1.3535    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -0.1854    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.3590    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.2062   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -1.3857   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836   -0.9219   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -0.8426    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.0222    0.1004 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
 10 12  2  3
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  4  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
  9 19  1  0
 11 20  1  0
 13 21  1  0
 13 22  1  0
 14 23  1  0
 14 24  1  0
 15 25  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0251988 (Etanidazole)

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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.395   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.727   3.620   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -1.651   1.651   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       7.728   4.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.393   5.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.795   0.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.971   3.157   0.000  0.00  0.00           O+0
CONECT    1    3    9                                                       
CONECT    2    4    8                                                       
CONECT    3    1   10                                                       
CONECT    4    2   12                                                       
CONECT    5    6   10                                                       
CONECT    6    5    8   13                                                  
CONECT    7    9   10   11                                                  
CONECT    8    2    6                                                       
CONECT    9    1    7                                                       
CONECT   10    3    5    7                                                  
CONECT   11    7   14   15                                                  
CONECT   12    4                                                            
CONECT   13    6                                                            
CONECT   14   11                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0251988 (Etanidazole)

COMPND    HMDB0251988
HETATM    1  O1  UNL     1      -2.724   2.832  -1.509  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.045   2.165  -0.678  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -0.834   2.689  -0.344  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -2.563   0.957  -0.162  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.744   0.413  -0.467  1.00  0.00           N  
HETATM    6  C2  UNL     1      -3.922  -0.736   0.202  1.00  0.00           C  
HETATM    7  C3  UNL     1      -2.775  -0.890   0.954  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.943   0.155   0.725  1.00  0.00           N  
HETATM    9  C4  UNL     1      -0.666   0.300   1.351  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.346  -0.375   0.476  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.184  -1.742   0.225  1.00  0.00           O  
HETATM   12  N4  UNL     1       1.323   0.311  -0.015  1.00  0.00           N  
HETATM   13  C6  UNL     1       2.285  -0.355  -0.854  1.00  0.00           C  
HETATM   14  C7  UNL     1       3.652  -0.399  -0.173  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.030   0.944   0.044  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.774  -1.414   0.173  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.613  -1.742   1.616  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.364   1.353   1.510  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.705  -0.185   2.348  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.589  -2.359   0.946  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.334   0.206  -1.805  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.967  -1.386  -1.088  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.384  -0.922  -0.821  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.565  -0.843   0.839  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.014   1.022   0.100  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9
CONECT    9   10   18   19
CONECT   10   11   12   12
CONECT   11   20
CONECT   12   13
CONECT   13   14   21   22
CONECT   14   15   23   24
CONECT   15   25
END
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SMILES for HMDB0251988 (Etanidazole)

OCCN=C(O)CN1C=CN=C1N(=O)=O
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INCHI for HMDB0251988 (Etanidazole)

InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
EtanidazolChEBI
EtanidazolumChEBI
N-(2-Hydroxyethyl)-1-(2-nitro-1-imidazolyl)acetamideChEBI
N-(2-Hydroxyethyl)-2-nitro-1H-imidazole-1-acetamideChEBI
N-(2-Hydroxyethyl)-2-nitroimidazole-1-acetamideChEBI
RadinylKegg
EtanidazoleMeSH
Chemical FormulaC7H10N4O4
Average Molecular Weight214.181
Monoisotopic Molecular Weight214.070204818
IUPAC NameN-(2-hydroxyethyl)-2-(2-nitro-1H-imidazol-1-yl)ethanimidic acid
Traditional Nameetanidazole
CAS Registry NumberNot Available
SMILES
OCCN=C(O)CN1C=CN=C1N(=O)=O
InChI Identifier
InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)
InChI KeyWCDWBPCFGJXFJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentN-acylethanolamines
Alternative Parents
Substituents
  • Nitroaromatic compound
  • N-acylethanolamine
  • N-substituted imidazole
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Carboxamide group
  • C-nitro compound
  • Secondary carboxylic acid amide
  • Organic nitro compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Alcohol
  • Primary alcohol
  • Organic oxygen compound
  • Carbonyl group
  • 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 IDDB12736
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEtanidazole
METLIN IDNot Available
PubChem Compound3276
PDB IDNot Available
ChEBI ID75473
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 ]