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Showing metabocard for 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- (HMDB0247183)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:11:44 UTC
Update Date2021-09-26 22:56:42 UTC
HMDB IDHMDB0247183
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
Description2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-, also known as 3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone or furazolidonum, belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group. 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- is a drug which is used for the specific and symptomatic treatment of bacterial or protozoal diarrhea and enteritis caused by susceptible organisms. Based on a literature review a significant number of articles have been published on 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 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 HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

614
  Mrv0541 02231214492D          

 16 17  0  0  0  0            999 V2000
    7.6453   -0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.6098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.0577    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2328    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  3  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
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3D MOL for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

HMDB0247183
     RDKit          3D
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.2041   -1.3126    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.5163    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3718    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    0.8066    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.1609   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.3475    0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.4041    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.6851    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.6231    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.6967   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.2206   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.1517   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    1.0822   -0.3699 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4320    2.3108   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6346   -0.5423 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2682    0.4428   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.5942   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.5792    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.8567   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    2.2483   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.6466    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -2.7422   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -1.8047   -0.3971 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  6  2  1  0
 16  9  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  CHG  2  13   1  15  -1
M  END
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3D SDF for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

614
  Mrv0541 02231214492D          

 16 17  0  0  0  0            999 V2000
    7.6453   -0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -0.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3353   -1.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.6098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5653    0.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7806    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632    0.0577    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2328    0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003    0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203   -0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479    0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  2  3  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
HMDB0247183

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2

> <INCHI_KEY>
PLHJDBGFXBMTGZ-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7446106059935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.8699244056666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.413587912476163

> <JCHEM_POLAR_SURFACE_AREA>
100.85999999999999

> <JCHEM_REFRACTIVITY>
51.085199999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furazolidone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

HMDB0247183
     RDKit          3D
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.2041   -1.3126    2.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.5163    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.3718    1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    0.8066    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    1.1609   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0131    0.3475    0.4906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.4041    0.3097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -0.6851    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -0.6231    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.6967   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -1.2206   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.1517   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    1.0822   -0.3699 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4320    2.3108   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955    0.6346   -0.5423 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2682    0.4428   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.5942   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049    1.5792    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.8567   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    2.2483   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4081   -1.6466    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -2.7422   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -1.8047   -0.3971 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  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
  6  2  1  0
 16  9  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
M  CHG  2  13   1  15  -1
M  END
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PDB for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 614                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      14.271  -0.802   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.935  -0.322   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.826  -2.048   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   1.138   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       3.905  -1.399   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      12.255   0.662   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      10.790   1.138   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       4.225   0.108   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      13.501   1.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.747   0.662   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.731  -0.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.181   0.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.646   0.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.705   2.048   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.689   0.584   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.165   2.048   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   12   15                                                       
CONECT    3   11                                                            
CONECT    4    8                                                            
CONECT    5    8                                                            
CONECT    6    7    9   11                                                  
CONECT    7    6   13                                                       
CONECT    8    4    5   15                                                  
CONECT    9    6   10                                                       
CONECT   10    1    9                                                       
CONECT   11    1    3    6                                                  
CONECT   12    2   13   14                                                  
CONECT   13    7   12                                                       
CONECT   14   12   16                                                       
CONECT   15    2    8   16                                                  
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

COMPND    HMDB0247183
HETATM    1  O1  UNL     1      -2.204  -1.313   2.189  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.714  -0.516   1.364  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.082  -0.372   1.191  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.307   0.807   0.460  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.002   1.161  -0.179  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.013   0.347   0.491  1.00  0.00           N  
HETATM    7  N2  UNL     1      -0.628   0.404   0.310  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.058  -0.685   0.205  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.516  -0.623   0.015  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.371  -1.697  -0.111  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.640  -1.221  -0.271  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.530   0.152  -0.239  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.626   1.082  -0.370  1.00  0.00           N1+
HETATM   14  O3  UNL     1       4.432   2.311  -0.328  1.00  0.00           O  
HETATM   15  O4  UNL     1       5.896   0.635  -0.542  1.00  0.00           O1-
HETATM   16  O5  UNL     1       2.268   0.443  -0.069  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.106   0.594  -0.282  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.705   1.579   1.136  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.003   0.857  -1.250  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.806   2.248  -0.072  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.408  -1.647   0.254  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.099  -2.742  -0.089  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.542  -1.805  -0.397  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   21
CONECT    9   10   10   16
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   16
CONECT   13   14   14   15
END
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SMILES for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
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INCHI for HMDB0247183 (2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-)

InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2
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Synonyms
ValueSource
3-(5'-Nitrofurfuralamino)-2-oxazolidoneChEBI
3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinoneChEBI
3-[(5-Nitrofurfurylidene)amino]-2-oxazolidoneChEBI
3-[(5-Nitrofurylidene)amino]-2-oxazolidoneChEBI
3-{[(5-nitro-2-furanyl)methylene]amino}-2-oxazolidinoneChEBI
5-Nitro-N-(2-oxo-3-oxazolidinyl)-2-furanmethanimineChEBI
FurazolidonaChEBI
FurazolidonumChEBI
FuroxoneChEBI
FZLChEBI
N-(5-Nitro-2-furfurylidene)-3-amino-2-oxazolidoneChEBI
N-(5-Nitro-2-furfurylidene)-3-aminooxazolidine-2-oneChEBI
NitrofurazolidoneChEBI
NitrofurazolidonumChEBI
FurazolHMDB
FurazolidineHMDB
NifurazolidoneHMDB
FurazolidoneHMDB
Chemical FormulaC8H7N3O5
Average Molecular Weight225.1583
Monoisotopic Molecular Weight225.038570349
IUPAC Name3-{[(5-nitrofuran-2-yl)methylidene]amino}-1,3-oxazolidin-2-one
Traditional Namefurazolidone
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O
InChI Identifier
InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2
InChI KeyPLHJDBGFXBMTGZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • Nitroaromatic compound
  • 2-nitrofuran
  • Oxazolidinone
  • Oxazolidine
  • Heteroaromatic compound
  • C-nitro compound
  • Carbonic acid derivative
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Oxacycle
  • Azacycle
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic nitrogen compound
  • 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
PropertyValueSource
logP0.15ALOGPS
logP0.87ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area100.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.09 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.1430932474
DeepCCS[M-H]-140.74430932474
DeepCCS[M-2H]-174.38530932474
DeepCCS[M+Na]+149.15930932474
AllCCS[M+H]+147.232859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+151.032859911
AllCCS[M+Na]+152.132859911
AllCCS[M-H]-146.132859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-145.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O2565.3Standard polar33892256
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O2131.9Standard non polar33892256
2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]-[O-][N+](=O)C1=CC=C(O1)C=NN1CCOC1=O2273.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufu-6910000000-bfce121ba08502e35d8a2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 10V, Positive-QTOFsplash10-004i-1390000000-6d4a20ff37556f08e13b2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 20V, Positive-QTOFsplash10-004i-1390000000-3c18d9819c68dd1ecba92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 40V, Positive-QTOFsplash10-08mj-9500000000-9e58b2b1f6fd5b9343c52017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 10V, Negative-QTOFsplash10-00di-2290000000-63a56a073d7d4f4cfd092017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 20V, Negative-QTOFsplash10-0fk9-9670000000-ddd3d4a03c2a3bc6ab9e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Oxazolidinone, 3-[[(5-nitro-2-furanyl)methylene]amino]- 40V, Negative-QTOFsplash10-0fk9-9000000000-58fd85feae000f4153dd2017-07-26Wishart LabView Spectrum
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 IDDB00614
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3317
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFurazolidone
METLIN IDNot Available
PubChem Compound3435
PDB IDNot Available
ChEBI ID5195
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1592461
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 ]