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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:34:12 UTC

Update Date

2021-09-26 23:00:46 UTC

HMDB ID

HMDB0249723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-

Description

1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review very few articles have been published on 1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249723
     RDKit          3D
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)et...
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.2336   -2.6555    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1387   -0.0444 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1860   -2.9773   -0.6285 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5486   -0.7503    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.1404   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.1687   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    1.4049    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.2240    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.0585    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1863    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.4118   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.0101    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.0414   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.1252    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.2669   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.5219   -0.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.8948   -2.1138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -2.3568   -0.5836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    1.1780   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    2.2316    0.3294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.4248   -1.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    1.0655   -0.1061 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    1.9215   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    2.3963    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.9155    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.8285    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.6031   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.3246   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.7738    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.0150    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.2689    1.1167 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8  4  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309112108342D          

 22 22  0  0  0  0            999 V2000
   -3.9282    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    0.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282   -0.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.1922    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4406   -1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -1.3637    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8336    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    1.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    3.1178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.9908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.8158    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.5619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7684    1.3869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    0.2599    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0249723

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COC(C(F)(F)F)C(F)(F)F)CN1C=CN=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9F6N3O4/c10-8(11,12)6(9(13,14)15)22-4-5(19)3-17-2-1-16-7(17)18(20)21/h1-2,5-6,19H,3-4H2

> <INCHI_KEY>
RWMNREHJLVXWRN-UHFFFAOYSA-N

> <FORMULA>
C9H9F6N3O4

> <MOLECULAR_WEIGHT>
337.178

> <EXACT_MASS>
337.04972476

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
23.13478156008462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.9953351466666664

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.123651317643088

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.933205109848231

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9405667238857571

> <JCHEM_POLAR_SURFACE_AREA>
90.42

> <JCHEM_REFRACTIVITY>
57.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitroimidazol-1-yl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249723
     RDKit          3D
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)et...
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.2336   -2.6555    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1387   -0.0444 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1860   -2.9773   -0.6285 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5486   -0.7503    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.1404   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.1687   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    1.4049    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.2240    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.0585    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1863    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.4118   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.0101    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.0414   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.1252    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.2669   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.5219   -0.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.8948   -2.1138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -2.3568   -0.5836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    1.1780   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    2.2316    0.3294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.4248   -1.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    1.0655   -0.1061 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    1.9215   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    2.3963    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.9155    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.8285    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.6031   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.3246   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.7738    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.0150    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.2689    1.1167 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8  4  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
M  CHG  2   2   1   3  -1
M  END

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      -7.333   1.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.868   1.731   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.963   0.485   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.868  -0.761   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -7.333  -0.285   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -5.392  -2.225   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0      -6.423  -3.370   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.886  -2.546   0.000  0.00  0.00           O-1
HETATM    9  C   UNK     0      -3.423   0.485   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.113   1.819   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.343   3.152   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.197   3.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.967   4.486   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       2.737   5.820   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       3.301   3.716   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       0.634   5.256   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0       1.967   1.819   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0       0.634   1.049   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       3.301   2.589   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0       2.737   0.485   0.000  0.00  0.00           F+0
HETATM   22  O   UNK     0      -3.423   3.152   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   10                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0249723
HETATM    1  O1  UNL     1       2.234  -2.655   0.400  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.275  -2.139  -0.044  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.186  -2.977  -0.629  1.00  0.00           O1-
HETATM    4  C1  UNL     1       3.549  -0.750   0.028  1.00  0.00           C  
HETATM    5  N2  UNL     1       4.666  -0.140  -0.442  1.00  0.00           N  
HETATM    6  C2  UNL     1       4.622   1.169  -0.223  1.00  0.00           C  
HETATM    7  C3  UNL     1       3.418   1.405   0.417  1.00  0.00           C  
HETATM    8  N3  UNL     1       2.791   0.224   0.555  1.00  0.00           N  
HETATM    9  C4  UNL     1       1.500   0.058   1.181  1.00  0.00           C  
HETATM   10  C5  UNL     1       0.421   0.186   0.131  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.444   1.412  -0.492  1.00  0.00           O  
HETATM   12  C6  UNL     1      -0.961  -0.010   0.715  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.858   0.041  -0.358  1.00  0.00           O  
HETATM   14  C7  UNL     1      -3.173  -0.125   0.034  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.746  -1.267  -0.780  1.00  0.00           C  
HETATM   16  F1  UNL     1      -5.065  -1.522  -0.468  1.00  0.00           F  
HETATM   17  F2  UNL     1      -3.648  -0.895  -2.114  1.00  0.00           F  
HETATM   18  F3  UNL     1      -2.930  -2.357  -0.584  1.00  0.00           F  
HETATM   19  C9  UNL     1      -3.899   1.178  -0.326  1.00  0.00           C  
HETATM   20  F4  UNL     1      -3.331   2.232   0.329  1.00  0.00           F  
HETATM   21  F5  UNL     1      -3.748   1.425  -1.696  1.00  0.00           F  
HETATM   22  F6  UNL     1      -5.256   1.065  -0.106  1.00  0.00           F  
HETATM   23  H1  UNL     1       5.371   1.921  -0.486  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.114   2.396   0.719  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.396  -0.915   1.696  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.320   0.828   1.963  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.585  -0.603  -0.631  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.209   1.325  -1.446  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.221   0.774   1.450  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.981  -1.015   1.219  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.285  -0.269   1.117  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   23
CONECT    7    8   24
CONECT    8    9
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28
CONECT   12   13   29   30
CONECT   13   14
CONECT   14   15   19   31
CONECT   15   16   17   18
CONECT   19   20   21   22
END

HMDB0249723
     RDKit          3D
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)et...
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.2336   -2.6555    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748   -2.1387   -0.0444 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.1860   -2.9773   -0.6285 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.5486   -0.7503    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.1404   -0.4423 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.1687   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    1.4049    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.2240    0.5551 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.0585    1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209    0.1863    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436    1.4118   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.0101    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    0.0414   -0.3577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.1252    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -1.2669   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.5219   -0.4678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -0.8948   -2.1138 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -2.3568   -0.5836 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    1.1780   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    2.2316    0.3294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7478    1.4248   -1.6959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562    1.0655   -0.1061 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709    1.9215   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    2.3963    0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -0.9155    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199    0.8285    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853   -0.6031   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.3246   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    0.7738    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9811   -1.0150    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847   -0.2689    1.1167 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  8  4  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CCI 103F	MeSH

Chemical Formula

C₉H₉F₆N₃O₄

Average Molecular Weight

337.178

Monoisotopic Molecular Weight

337.04972476

IUPAC Name

1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol

Traditional Name

1-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-3-(2-nitroimidazol-1-yl)propan-2-ol

CAS Registry Number

Not Available

SMILES

OC(COC(C(F)(F)F)C(F)(F)F)CN1C=CN=C1[N+]([O-])=O

InChI Identifier

InChI=1S/C9H9F6N3O4/c10-8(11,12)6(9(13,14)15)22-4-5(19)3-17-2-1-16-7(17)18(20)21/h1-2,5-6,19H,3-4H2

InChI Key

RWMNREHJLVXWRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.

Kingdom

Organic compounds

Super Class

Organic 1,3-dipolar compounds

Class

Allyl-type 1,3-dipolar organic compounds

Sub Class

Organic nitro compounds

Direct Parent

Nitroaromatic compounds

Alternative Parents

Substituents

Nitroaromatic compound
N-substituted imidazole
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.37	ALOGPS
logP	2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.93	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	90.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	57.28 m³·mol⁻¹	ChemAxon
Polarizability	23.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.42	30932474
DeepCCS	[M-H]-	162.584	30932474
DeepCCS	[M-2H]-	197.536	30932474
DeepCCS	[M+Na]+	173.701	30932474
AllCCS	[M+H]+	166.2	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	168.8	32859911
AllCCS	[M+Na]+	169.6	32859911
AllCCS	[M-H]-	161.5	32859911
AllCCS	[M+Na-2H]-	161.3	32859911
AllCCS	[M+HCOO]-	161.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-	OC(COC(C(F)(F)F)C(F)(F)F)CN1C=CN=C1[N+]([O-])=O	1842.1	Standard polar	33892256
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-	OC(COC(C(F)(F)F)C(F)(F)F)CN1C=CN=C1[N+]([O-])=O	1451.9	Standard non polar	33892256
1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-	OC(COC(C(F)(F)F)C(F)(F)F)CN1C=CN=C1[N+]([O-])=O	1647.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4901000000-0279d85ec8e0c77e7af2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113918

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

128527

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for 1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)- (HMDB0249723)

MOL for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

3D MOL for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

3D SDF for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

3D-SDF for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

PDB for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

3D PDB for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

SMILES for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

INCHI for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

Structure for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

3D Structure for HMDB0249723 (1H-Imidazole-1-ethanol, 2-nitro-alpha-((2,2,2-trifluoro-1-(trifluoromethyl)ethoxy)methyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra