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Showing metabocard for 2-Hydroxy-7-nitrofluorene (HMDB0245147)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:14:51 UTC
Update Date2021-09-26 22:53:26 UTC
HMDB IDHMDB0245147
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-7-nitrofluorene
Description2-Hydroxy-7-nitrofluorene 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 very few articles have been published on 2-Hydroxy-7-nitrofluorene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-7-nitrofluorene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-7-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 HMDB0245147 (2-Hydroxy-7-nitrofluorene)


  Mrv0541 05041405202D          

 17 19  0  0  0  0            999 V2000
    6.0250    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

HMDB0245147
     RDKit          3D
2-Hydroxy-7-nitrofluorene
 26 28  0  0  0  0  0  0  0  0999 V2000
    5.1313    0.9601   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.1657   -0.1426 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4249   -1.2743   -0.0564 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2291   -0.3128   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.5497   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -1.6514   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.5019   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.7367   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.8080   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.7612   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.9737   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.3663   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.4304   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    0.8358   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.9118   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.3127   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.3674   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -2.4280    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.6247   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.8130   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.3913   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    2.4215    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.4300   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.1983   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -1.6698   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -2.3559   -0.0411 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 11  1  0
 17  7  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0245147 (2-Hydroxy-7-nitrofluorene)


  Mrv0541 05041405202D          

 17 19  0  0  0  0            999 V2000
    6.0250    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    0.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2535   -1.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -0.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2800   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869   -0.6842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -1.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  1  2  0  0  0  0
 10  6  1  0  0  0  0
 11  2  2  0  0  0  0
 11  7  1  0  0  0  0
 12  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245147

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2

> <INCHI_KEY>
VFTOHJFKIJLYKN-UHFFFAOYSA-N

> <FORMULA>
C13H9NO3

> <MOLECULAR_WEIGHT>
227.2155

> <EXACT_MASS>
227.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.036141521419882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-nitro-9H-fluoren-2-ol

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.375438256666666

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.4356448121662

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.841630791035165

> <JCHEM_PKA_STRONGEST_BASIC>
-5.488644619549839

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
64.179

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-nitro-9H-fluoren-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

HMDB0245147
     RDKit          3D
2-Hydroxy-7-nitrofluorene
 26 28  0  0  0  0  0  0  0  0999 V2000
    5.1313    0.9601   -0.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370   -0.1657   -0.1426 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.4249   -1.2743   -0.0564 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.2291   -0.3128   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177   -1.5497   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540   -1.6514   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -0.5019   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    0.7367   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.8080   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    1.7612   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2663    0.9737   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907    1.3663   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944    0.4304   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9211    0.8358   -0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.9118   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170   -1.3127   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853   -0.3674   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -2.4280    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478   -2.6247   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444    1.8130   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    2.3913   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    2.4215    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168    2.4300   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6952    0.1983   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967   -1.6698   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -2.3559   -0.0411 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  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
  9  4  1  0
 17 11  1  0
 17  7  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
 14 24  1  0
 15 25  1  0
 16 26  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3   10                                                       
CONECT    2    4   11                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   11                                                       
CONECT    8    5    6   12                                                  
CONECT    9    5    7   13                                                  
CONECT   10    1    6   14                                                  
CONECT   11    2    7   15                                                  
CONECT   12    3    8   13                                                  
CONECT   13    4    9   12                                                  
CONECT   14   10   16   17                                                  
CONECT   15   11                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
Download

3D PDB for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

COMPND    HMDB0245147
HETATM    1  O1  UNL     1       5.131   0.960  -0.219  1.00  0.00           O  
HETATM    2  N1  UNL     1       4.637  -0.166  -0.143  1.00  0.00           N1+
HETATM    3  O2  UNL     1       5.425  -1.274  -0.056  1.00  0.00           O1-
HETATM    4  C1  UNL     1       3.229  -0.313  -0.144  1.00  0.00           C  
HETATM    5  C2  UNL     1       2.618  -1.550  -0.061  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.254  -1.651  -0.066  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.464  -0.502  -0.155  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.040   0.737  -0.238  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.438   0.808  -0.231  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.014   1.761  -0.321  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.266   0.974  -0.275  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.591   1.366  -0.315  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.594   0.430  -0.257  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.921   0.836  -0.297  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.330  -0.912  -0.158  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.017  -1.313  -0.118  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.985  -0.367  -0.177  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.217  -2.428   0.007  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.748  -2.625  -0.000  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.844   1.813  -0.300  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.060   2.391  -1.245  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.031   2.422   0.593  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.817   2.430  -0.393  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.695   0.198  -0.258  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.097  -1.670  -0.111  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.747  -2.356  -0.041  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   17
CONECT    8    9    9   10
CONECT    9   20
CONECT   10   11   21   22
CONECT   11   12   12   17
CONECT   12   13   23
CONECT   13   14   15   15
CONECT   14   24
CONECT   15   16   25
CONECT   16   17   17   26
END
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SMILES for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

OC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C1
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INCHI for HMDB0245147 (2-Hydroxy-7-nitrofluorene)

InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H9NO3
Average Molecular Weight227.2155
Monoisotopic Molecular Weight227.058243159
IUPAC Name7-nitro-9H-fluoren-2-ol
Traditional Name7-nitro-9H-fluoren-2-ol
CAS Registry NumberNot Available
SMILES
OC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C1
InChI Identifier
InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2
InChI KeyVFTOHJFKIJLYKN-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.31ALOGPS
logP3.38ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.05 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity64.18 m³·mol⁻¹ChemAxon
Polarizability23.04 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]-188.61730932474
DeepCCS[M+Na]+163.91930932474
AllCCS[M+H]+148.632859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+152.332859911
AllCCS[M+Na]+153.432859911
AllCCS[M-H]-150.032859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Hydroxy-7-nitrofluoreneOC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C13652.3Standard polar33892256
2-Hydroxy-7-nitrofluoreneOC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C12385.7Standard non polar33892256
2-Hydroxy-7-nitrofluoreneOC1=CC=C2C(CC3=CC(=CC=C23)N(=O)=O)=C12532.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-7-nitrofluorene GC-MS (Non-derivatized) - 70eV, Positivesplash10-102a-0930000000-014f8262300ba577713c2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-7-nitrofluorene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-7-nitrofluorene GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Hydroxy-7-nitrofluorene GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart 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 ID21636
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23119
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]