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Showing metabocard for Felbinac (HMDB0246378)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:12 UTC
Update Date2021-09-26 22:55:25 UTC
HMDB IDHMDB0246378
Secondary Accession NumbersNone
Metabolite Identification
Common NameFelbinac
DescriptionFelbinac, also known as dolinac or 4-biphenylacetate, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Felbinac. This compound has been identified in human blood as reported by (PMID: 31557052 ). Felbinac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Felbinac 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 HMDB0246378 (Felbinac)

BP4
  Mrv0541 02241213272D          

 16 17  0  0  0  0            999 V2000
    0.2745   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246378 (Felbinac)

HMDB0246378
     RDKit          3D
Felbinac
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6760   -0.3191    1.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.3456    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    1.6533    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.3126   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -0.3093   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.8186    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.7916    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.2614    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.1506    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.2273   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.0885   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    0.1318    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    0.2113    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.0710    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.2524   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    0.2314   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    2.4261    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.3517   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.2547   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.2553    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.1948    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.3950   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.1606   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.2371    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.3856    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.1347    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    0.6705   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.6307   -2.1031 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 14  9  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

3D SDF for HMDB0246378 (Felbinac)

BP4
  Mrv0541 02241213272D          

 16 17  0  0  0  0            999 V2000
    0.2745   -2.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246378

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)

> <INCHI_KEY>
QRZAKQDHEVVFRX-UHFFFAOYSA-N

> <FORMULA>
C14H12O2

> <MOLECULAR_WEIGHT>
212.2439

> <EXACT_MASS>
212.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.12859836566517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-phenylphenyl)acetic acid

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.258219467333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.713691362956021

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.50180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
felbinac

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246378 (Felbinac)

HMDB0246378
     RDKit          3D
Felbinac
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.6760   -0.3191    1.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4712    0.3456    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    1.6533    0.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.3126   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892   -0.3093   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6754   -0.8186    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851   -0.7916    1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029   -0.2614    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.1506    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.2273   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0841   -0.0885   -1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446    0.1318    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    0.2113    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.0710    1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.2524   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    0.2314   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3521    2.4261    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1810   -1.3517   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    0.2547   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.2553    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132   -1.1948    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -0.3950   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.1606   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525    0.2371    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    0.3856    2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    0.1347    2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404    0.6705   -1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0197    0.6307   -2.1031 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8 15  1  0
 15 16  2  0
 16  5  1  0
 14  9  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
 16 28  1  0
M  END
Download

PDB for HMDB0246378 (Felbinac)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: BP4                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.512  -4.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.821  -4.879   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.821  -6.419   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.512   0.511   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.846  -0.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.846  -1.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.512  -2.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.821  -1.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.821  -0.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.512   5.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.846   2.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.512   2.051   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.846   4.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.821   2.821   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.821   4.361   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.155  -4.109   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2                                                            
CONECT    4    5    9   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10   13   15                                                       
CONECT   11   12   13                                                       
CONECT   12    4   11   14                                                  
CONECT   13   10   11                                                       
CONECT   14   12   15                                                       
CONECT   15   10   14                                                       
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
Download

3D PDB for HMDB0246378 (Felbinac)

COMPND    HMDB0246378
HETATM    1  O1  UNL     1      -4.676  -0.319   1.762  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.471   0.346   0.712  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.890   1.653   0.654  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.781  -0.313  -0.398  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.289  -0.309  -0.206  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.675  -0.819   0.898  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.285  -0.792   1.007  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.503  -0.261   0.028  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.949  -0.151   0.064  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.708  -0.227  -1.101  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.084  -0.088  -1.101  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.745   0.132   0.079  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.020   0.211   1.247  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.649   0.071   1.224  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.156   0.252  -1.089  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.513   0.231  -1.208  1.00  0.00           C  
HETATM   17  H1  UNL     1      -4.352   2.426   1.058  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.181  -1.352  -0.476  1.00  0.00           H  
HETATM   19  H3  UNL     1      -4.031   0.255  -1.312  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.287  -1.255   1.707  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.213  -1.195   1.903  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.212  -0.395  -2.042  1.00  0.00           H  
HETATM   23  H7  UNL     1       4.598  -0.161  -2.034  1.00  0.00           H  
HETATM   24  H8  UNL     1       5.853   0.237   0.082  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.571   0.386   2.178  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.063   0.135   2.160  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.440   0.670  -1.870  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.020   0.631  -2.103  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6    6   16
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   15
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   26
CONECT   15   16   16   27
CONECT   16   28
END
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SMILES for HMDB0246378 (Felbinac)

OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1
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INCHI for HMDB0246378 (Felbinac)

InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Biphenylacetic acidChEBI
4-Biphenylylacetic acidChEBI
4-CarboxymethylbiphenylChEBI
DolinacChEBI
p-Biphenylylacetic acidChEBI
4-BiphenylacetateGenerator
4-BiphenylylacetateGenerator
p-BiphenylylacetateGenerator
3-Biphenylylacetic acidMeSH
TraxamMeSH
Biphenylacetic acidMeSH
Biphenylylacetic acidMeSH
Biphenylylacetic acid, 14C-labeledMeSH
FelbinacChEBI
Goldshield brand OF 4-biphenylylacetic acidMeSH
Whitehall brand OF 4-biphenylylacetic acidMeSH
Biphenyl-4-ylacetateGenerator
Chemical FormulaC14H12O2
Average Molecular Weight212.2439
Monoisotopic Molecular Weight212.083729628
IUPAC Name2-(4-phenylphenyl)acetic acid
Traditional Namefelbinac
CAS Registry NumberNot Available
SMILES
OC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
InChI KeyQRZAKQDHEVVFRX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.49ALOGPS
logP3.26ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.71ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.5 m³·mol⁻¹ChemAxon
Polarizability23.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.95830932474
DeepCCS[M-H]-145.56330932474
DeepCCS[M-2H]-178.76830932474
DeepCCS[M+Na]+153.9130932474
AllCCS[M+H]+147.332859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+151.332859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-149.632859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
FelbinacOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C13369.7Standard polar33892256
FelbinacOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C12025.8Standard non polar33892256
FelbinacOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C11988.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Felbinac GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-1900000000-87e8d66845c8fed5f3e42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Felbinac GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Felbinac GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Felbinac GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 10V, Positive-QTOFsplash10-03dj-0960000000-57cb05ac91b89530f6e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 20V, Positive-QTOFsplash10-014i-0910000000-6c30e19285dbd1ef6c292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 40V, Positive-QTOFsplash10-014i-1900000000-b6b40d9743eb5197c73a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 10V, Negative-QTOFsplash10-03xr-0590000000-bba9acced4d109ae6a502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 20V, Negative-QTOFsplash10-03xr-0970000000-29b8b1ec8683636379cc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 40V, Negative-QTOFsplash10-014l-1900000000-51f406994eb81ffe724f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 10V, Positive-QTOFsplash10-03di-0290000000-df43d2b06060e32e15d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 20V, Positive-QTOFsplash10-02t9-0940000000-9f79a865fda5854cd24f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 40V, Positive-QTOFsplash10-014i-1900000000-c0aa15769ec76b222a602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 10V, Negative-QTOFsplash10-03di-0490000000-cabe2042faf0a5ad222d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 20V, Negative-QTOFsplash10-02t9-0970000000-79ab19a721b98c92671a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Felbinac 40V, Negative-QTOFsplash10-014i-0900000000-77fefd64b58f65a54b5a2021-10-12Wishart 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 IDDB07477
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3215
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFelbinac
METLIN IDNot Available
PubChem Compound3332
PDB IDNot Available
ChEBI ID31597
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 ]