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Showing metabocard for 2-Nitrofluorene (HMDB0245257)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:20:48 UTC
Update Date2021-09-26 22:53:37 UTC
HMDB IDHMDB0245257
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nitrofluorene
Description2-Nitrofluorene, also known as NF, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review a significant number of articles have been published on 2-Nitrofluorene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nitrofluorene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nitrofluorene 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 HMDB0245257 (2-Nitrofluorene)


  Mrv1572004191602202D          

 16 18  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245257 (2-Nitrofluorene)

HMDB0245257
     RDKit          3D
2-Nitrofluorene
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6991   -1.7128    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -0.5429    0.0388 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3876    0.3487   -0.2239 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0146   -0.2229   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.0621   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.4025   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.4682   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.8061    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -1.1496    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -1.5897    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.6693    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.8797    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.1609    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.4148   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.5944   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.5683   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.8220   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    2.4203   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -2.1613    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -2.0531    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3827   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.8761    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -0.0179    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    2.2532   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.5488   -0.6327 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
 16  7  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 13 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 HMDB0245257 (2-Nitrofluorene)


  Mrv1572004191602202D          

 16 18  0  0  0  0            999 V2000
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  2  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245257

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

> <INCHI_KEY>
XFOHWECQTFIEIX-UHFFFAOYSA-N

> <FORMULA>
C13H9NO2

> <MOLECULAR_WEIGHT>
211.22

> <EXACT_MASS>
211.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.961812338819776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-nitro-9H-fluorene

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.679003578333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.197496696313816

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
62.198100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofluorene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245257 (2-Nitrofluorene)

HMDB0245257
     RDKit          3D
2-Nitrofluorene
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6991   -1.7128    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -0.5429    0.0388 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.3876    0.3487   -0.2239 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.0146   -0.2229   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.0621   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    1.4025   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.4682   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.8061    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -1.1496    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -1.5897    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.6693    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -0.8797    0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.1609    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.4148   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    1.5944   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    0.5683   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490    1.8220   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    2.4203   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -2.1613    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -2.0531    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3827   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -1.8761    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -0.0179    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    2.2532   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    2.5488   -0.6327 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9  4  1  0
 16 11  1  0
 16  7  1  0
  5 17  1  0
  6 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 12 22  1  0
 13 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 HMDB0245257 (2-Nitrofluorene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       7.393   1.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.410  -0.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.810  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.610   2.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.679   1.410   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -2.709   0.266   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.155   2.875   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    9                                                       
CONECT    4    2   12                                                       
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    9   10                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    7    8   13                                                  
CONECT   11    5    8   14                                                  
CONECT   12    4    9   13                                                  
CONECT   13    6   10   12                                                  
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0245257 (2-Nitrofluorene)

COMPND    HMDB0245257
HETATM    1  O1  UNL     1       4.699  -1.713   0.343  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.396  -0.543   0.039  1.00  0.00           N1+
HETATM    3  O2  UNL     1       5.388   0.349  -0.224  1.00  0.00           O1-
HETATM    4  C1  UNL     1       3.015  -0.223  -0.011  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.610   1.062  -0.344  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.275   1.403  -0.401  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.286   0.468  -0.126  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.686  -0.806   0.203  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.033  -1.150   0.260  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.532  -1.590   0.443  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.672  -0.669   0.226  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.049  -0.880   0.317  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.907   0.161   0.062  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.438   1.415  -0.284  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.071   1.594  -0.367  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.169   0.568  -0.116  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.349   1.822  -0.565  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.026   2.420  -0.666  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.335  -2.161   0.522  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.572  -2.053   1.444  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.572  -2.383  -0.360  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.405  -1.876   0.592  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.974  -0.018   0.136  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.114   2.253  -0.491  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.623   2.549  -0.633  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8   16
CONECT    8    9    9   10
CONECT    9   19
CONECT   10   11   20   21
CONECT   11   12   12   16
CONECT   12   13   22
CONECT   13   14   14   23
CONECT   14   15   24
CONECT   15   16   16   25
END
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SMILES for HMDB0245257 (2-Nitrofluorene)

O=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C1
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INCHI for HMDB0245257 (2-Nitrofluorene)

InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
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Synonyms
ValueSource
NFChEBI
NitrofluoreneChEBI
2-NitrofluoreneMeSH
Chemical FormulaC13H9NO2
Average Molecular Weight211.22
Monoisotopic Molecular Weight211.063328534
IUPAC Name2-nitro-9H-fluorene
Traditional Namenitrofluorene
CAS Registry NumberNot Available
SMILES
O=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C1
InChI Identifier
InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChI KeyXFOHWECQTFIEIX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassFluorenes
Sub ClassNot Available
Direct ParentFluorenes
Alternative Parents
Substituents
  • Fluorene
  • Nitroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP3.83ALOGPS
logP3.68ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)16.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.2 m³·mol⁻¹ChemAxon
Polarizability21.96 ųChemAxon
Number of Rings3ChemAxon
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-2H]-181.30630932474
DeepCCS[M+Na]+156.58430932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.332859911
AllCCS[M+NH4]+148.432859911
AllCCS[M+Na]+149.532859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-145.032859911
AllCCS[M+HCOO]-144.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-NitrofluoreneO=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C13206.9Standard polar33892256
2-NitrofluoreneO=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C12079.3Standard non polar33892256
2-NitrofluoreneO=N(=O)C1=CC=C2C(CC3=CC=CC=C23)=C12104.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitrofluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01p9-1920000000-b742368f1208dbccf5652021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Nitrofluorene 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-Nitrofluorene 10V, Positive-QTOFsplash10-03di-0090000000-9777887300c45a9547c22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitrofluorene 20V, Positive-QTOFsplash10-0a4i-0490000000-44a7e2ee9e8d972c3c0d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitrofluorene 40V, Positive-QTOFsplash10-000t-7920000000-fbfcdb543226602909d02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitrofluorene 10V, Negative-QTOFsplash10-03di-0090000000-53faf37133ddb81700602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitrofluorene 20V, Negative-QTOFsplash10-03di-0090000000-74f9496b3353f10bffd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Nitrofluorene 40V, Negative-QTOFsplash10-08fr-3490000000-7a257c29613cff4dd8ea2016-08-03Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11338
KEGG Compound IDC10923
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Nitrofluorene
METLIN IDNot Available
PubChem Compound11831
PDB IDNot Available
ChEBI ID1224
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 ]