Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:10:07 UTC

Update Date

2021-09-26 23:13:31 UTC

HMDB ID

HMDB0257265

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone

Description

5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3,4-dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone 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

HMDB0257265
     RDKit          3D
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7613    2.5216    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.3564    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.7583    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.1892    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.6579    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    1.0880    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -0.3373    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.8283    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.7660   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.7613   -1.6565 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6620   -1.7296   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -2.7432   -1.5546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9122   -0.2084   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.7482    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.2665    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.3555    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.5318   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.0574   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5810   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.0638   -2.1218 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.9578    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    0.7214    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -1.5206   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.5766   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4114    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7191    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.0250   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.1616   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  3  1  0
 19 14  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
 13 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2  10   1  12  -1
M  END

  Mrv0541 05031421482D          

 20 21  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257265

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(=CC(=C1O)N(=O)=O)C(=O)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H

> <INCHI_KEY>
RQPAUNZYTYHKHA-UHFFFAOYSA-N

> <FORMULA>
C13H8FNO5

> <MOLECULAR_WEIGHT>
277.2047

> <EXACT_MASS>
277.038650576

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.567916425595772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.9081543356666666

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.618941797399437

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.119279018284793

> <JCHEM_PKA_STRONGEST_BASIC>
-6.417993207336633

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
68.13640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257265
     RDKit          3D
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7613    2.5216    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.3564    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.7583    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.1892    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.6579    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    1.0880    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -0.3373    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.8283    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.7660   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.7613   -1.6565 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6620   -1.7296   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -2.7432   -1.5546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9122   -0.2084   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.7482    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.2665    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.3555    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.5318   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.0574   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5810   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.0638   -2.1218 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.9578    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    0.7214    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -1.5206   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.5766   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4114    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7191    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.0250   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.1616   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  3  1  0
 19 14  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
 13 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2  10   1  12  -1
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-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  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+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
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    7   10                                                       
CONECT    6    7   11                                                       
CONECT    7    5    6   12                                                  
CONECT    8    3    9   12                                                  
CONECT    9    4    8   14                                                  
CONECT   10    5   13   15                                                  
CONECT   11    6   13   16                                                  
CONECT   12    7    8   17                                                  
CONECT   13   10   11   18                                                  
CONECT   14    9                                                            
CONECT   15   10   19   20                                                  
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0257265
HETATM    1  O1  UNL     1       0.761   2.522   1.108  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.714   1.356   0.558  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.609   0.758   0.371  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.657   1.189   1.202  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.914   0.658   1.095  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.944   1.088   1.920  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.224  -0.337   0.156  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.510  -0.828   0.098  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.207  -0.766  -0.661  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.388  -1.761  -1.657  1.00  0.00           N1+
HETATM   11  O4  UNL     1      -1.662  -1.730  -2.682  1.00  0.00           O  
HETATM   12  O5  UNL     1      -3.305  -2.743  -1.555  1.00  0.00           O1-
HETATM   13  C7  UNL     1      -0.912  -0.208  -0.539  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.972   0.748   0.184  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.778   0.266   1.224  1.00  0.00           C  
HETATM   16  C10 UNL     1       3.975  -0.355   0.945  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.428  -0.532  -0.343  1.00  0.00           C  
HETATM   18  C12 UNL     1       3.634  -0.057  -1.363  1.00  0.00           C  
HETATM   19  C13 UNL     1       2.410   0.581  -1.101  1.00  0.00           C  
HETATM   20  F1  UNL     1       1.658   1.064  -2.122  1.00  0.00           F  
HETATM   21  H1  UNL     1      -1.410   1.958   1.920  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.882   0.721   1.874  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.853  -1.521  -0.521  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.145  -0.577  -1.189  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.411   0.411   2.232  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.579  -0.719   1.782  1.00  0.00           H  
HETATM   27  H7  UNL     1       5.371  -1.025  -0.535  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.930  -0.162  -2.403  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4    4   13
CONECT    4    5   21
CONECT    5    6    7    7
CONECT    6   22
CONECT    7    8    9
CONECT    8   23
CONECT    9   10   13   13
CONECT   10   11   11   12
CONECT   13   24
CONECT   14   15   15   19
CONECT   15   16   25
CONECT   16   17   17   26
CONECT   17   18   27
CONECT   18   19   19   28
CONECT   19   20
END

HMDB0257265
     RDKit          3D
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone
 28 29  0  0  0  0  0  0  0  0999 V2000
    0.7613    2.5216    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.3564    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    0.7583    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    1.1892    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.6579    1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    1.0880    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237   -0.3373    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -0.8283    0.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.7660   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3881   -1.7613   -1.6565 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.6620   -1.7296   -2.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -2.7432   -1.5546 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9122   -0.2084   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    0.7482    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.2665    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -0.3555    0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.5318   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.0574   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5810   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.0638   -2.1218 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097    1.9578    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    0.7214    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -1.5206   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -0.5766   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.4114    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.7191    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.0250   -0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.1616   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 13  3  1  0
 19 14  1  0
  4 21  1  0
  6 22  1  0
  8 23  1  0
 13 24  1  0
 15 25  1  0
 16 26  1  0
 17 27  1  0
 18 28  1  0
M  CHG  2  10   1  12  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-fluoro-3,4-Dihydroxy-5-nitrobenzophenone	MeSH

Chemical Formula

C₁₃H₈FNO₅

Average Molecular Weight

277.2047

Monoisotopic Molecular Weight

277.038650576

IUPAC Name

5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol

Traditional Name

5-(2-fluorobenzoyl)-3-nitrobenzene-1,2-diol

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(=C1O)N(=O)=O)C(=O)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H

InChI Key

RQPAUNZYTYHKHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Nitrophenol
Nitrobenzene
Aryl ketone
Catechol
Nitroaromatic compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fluorobenzene
Halobenzene
1-hydroxy-4-unsubstituted benzenoid
Aryl fluoride
Aryl halide
Vinylogous halide
Organic nitro compound
C-nitro compound
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.6	ALOGPS
logP	2.91	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.14 m³·mol⁻¹	ChemAxon
Polarizability	24.57 Å³	ChemAxon
Number of Rings	2	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]+	159.643	30932474
DeepCCS	[M-H]-	157.285	30932474
DeepCCS	[M-2H]-	190.195	30932474
DeepCCS	[M+Na]+	165.736	30932474
AllCCS	[M+H]+	159.3	32859911
AllCCS	[M+H-H2O]+	155.4	32859911
AllCCS	[M+NH4]+	162.8	32859911
AllCCS	[M+Na]+	163.8	32859911
AllCCS	[M-H]-	154.8	32859911
AllCCS	[M+Na-2H]-	154.0	32859911
AllCCS	[M+HCOO]-	153.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone	OC1=CC(=CC(=C1O)N(=O)=O)C(=O)C1=CC=CC=C1F	3606.2	Standard polar	33892256
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone	OC1=CC(=CC(=C1O)N(=O)=O)C(=O)C1=CC=CC=C1F	2066.6	Standard non polar	33892256
(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone	OC1=CC(=CC(=C1O)N(=O)=O)C(=O)C1=CC=CC=C1F	2295.1	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 - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1940000000-29da45f1a8d6e33bd229	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

2735897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone (HMDB0257265)

MOL for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

3D MOL for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

3D SDF for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

3D-SDF for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

PDB for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

3D PDB for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

SMILES for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

INCHI for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

Structure for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

3D Structure for HMDB0257265 ((3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra