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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:59:39 UTC

Update Date

2021-09-26 23:04:36 UTC

HMDB ID

HMDB0252187

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Felbinac ethyl

Description

Felbinac ethyl, also known as LM 001 or bpaa-et, 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. Felbinac ethyl is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Felbinac ethyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Felbinac ethyl 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

HMDB0252187
     RDKit          3D
Felbinac ethyl
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7626    1.4685    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.1061    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.0290   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.0841   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.9463    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1728   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.9007   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.3476   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.6368   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.2460   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.1309    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    1.4496    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.8447    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.9065    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.4241    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.8133    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.4868    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.7949   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    1.9382    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    2.1732   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    1.3024   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.0247    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.7077    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.1990   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -0.4843   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.0454   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.6159   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.1901    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.8608    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.2182    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -1.1303    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -1.8682    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.1953    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -2.7852    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 16 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

  Mrv1572004221605082D          

 18 19  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18  2  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252187

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

> <INCHI_KEY>
NPPJLSILDPVHCM-UHFFFAOYSA-N

> <FORMULA>
C16H16O2

> <MOLECULAR_WEIGHT>
240.302

> <EXACT_MASS>
240.115029755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.379067317537256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[1,1'-biphenyl]-4-yl}acetate

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.7609214779999993

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085599348309067

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.0195

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-{[1,1'-biphenyl]-4-yl}acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252187
     RDKit          3D
Felbinac ethyl
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7626    1.4685    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.1061    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.0290   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.0841   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.9463    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1728   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.9007   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.3476   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.6368   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.2460   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.1309    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    1.4496    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.8447    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.9065    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.4241    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.8133    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.4868    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.7949   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    1.9382    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    2.1732   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    1.3024   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.0247    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.7077    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.1990   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -0.4843   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.0454   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.6159   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.1901    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.8608    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.2182    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -1.1303    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -1.8682    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.1953    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -2.7852    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 16 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   18                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   14                                                       
CONECT    7    5   14                                                       
CONECT    8   10   13                                                       
CONECT    9   11   13                                                       
CONECT   10    8   15                                                       
CONECT   11    9   15                                                       
CONECT   12   13   16                                                       
CONECT   13    8    9   12                                                  
CONECT   14    6    7   15                                                  
CONECT   15   10   11   14                                                  
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0252187
HETATM    1  C1  UNL     1       5.763   1.468   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.074   0.106   0.679  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.064   0.029  -0.319  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.194  -1.084  -0.350  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.375  -1.946   0.540  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.143  -1.173  -1.398  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.785  -0.901  -0.913  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.215   0.348  -1.186  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.038   0.637  -0.751  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.804  -0.246  -0.038  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.171   0.131   0.389  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.473   1.450   0.674  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.755   1.845   1.086  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.740   0.907   1.212  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.438  -0.424   0.925  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.165  -0.813   0.517  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.256  -1.487   0.242  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.033  -1.795  -0.201  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.897   1.938   1.509  1.00  0.00           H  
HETATM   20  H2  UNL     1       5.139   2.173  -0.088  1.00  0.00           H  
HETATM   21  H3  UNL     1       6.703   1.302  -0.028  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.724  -0.025   1.702  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.842  -0.708   0.501  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.211  -2.199  -1.845  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.372  -0.484  -2.250  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.833   1.045  -1.758  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.474   1.616  -0.965  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.691   2.190   0.566  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.000   2.861   1.309  1.00  0.00           H  
HETATM   30  H12 UNL     1      -6.740   1.218   1.541  1.00  0.00           H  
HETATM   31  H13 UNL     1      -6.240  -1.130   1.033  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.960  -1.868   0.300  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.850  -2.195   0.803  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.430  -2.785   0.041  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   24   25
CONECT    7    8    8   18
CONECT    8    9   26
CONECT    9   10   10   27
CONECT   10   11   17
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   30
CONECT   15   16   16   31
CONECT   16   32
CONECT   17   18   18   33
CONECT   18   34
END

HMDB0252187
     RDKit          3D
Felbinac ethyl
 34 35  0  0  0  0  0  0  0  0999 V2000
    5.7626    1.4685    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    0.1061    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    0.0290   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.0841   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -1.9463    0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1728   -1.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -0.9007   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    0.3476   -1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0379    0.6368   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.2460   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    0.1309    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    1.4496    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7546    1.8447    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    0.9065    1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4382   -0.4241    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.8133    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.4868    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.7949   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    1.9382    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1392    2.1732   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7030    1.3024   -0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -0.0247    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.7077    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -2.1990   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -0.4843   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.0454   -1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4736    1.6159   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.1901    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.8608    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7405    1.2182    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -1.1303    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -1.8682    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.1953    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -2.7852    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  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
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18  7  1  0
 16 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  6 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
LM 001	Kegg
Ethyl 4-biphenylacetate	MeSH
Ethyl 4-biphenyl acetate	MeSH
BPAA-et	MeSH
4-Biphenylylacetic acid ethyl ester	MeSH
Felbinac ethyl ester	MeSH
Ethyl 2-{[1,1'-biphenyl]-4-yl}acetic acid	Generator

Chemical Formula

C₁₆H₁₆O₂

Average Molecular Weight

240.302

Monoisotopic Molecular Weight

240.115029755

IUPAC Name

ethyl 2-{[1,1'-biphenyl]-4-yl}acetate

Traditional Name

ethyl 2-{[1,1'-biphenyl]-4-yl}acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3

InChI Key

NPPJLSILDPVHCM-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.29	ALOGPS
logP	3.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	72.02 m³·mol⁻¹	ChemAxon
Polarizability	27.38 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	158.231	30932474
DeepCCS	[M-H]-	155.873	30932474
DeepCCS	[M-2H]-	188.758	30932474
DeepCCS	[M+Na]+	164.324	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.2	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.1	32859911
AllCCS	[M-H]-	160.9	32859911
AllCCS	[M+Na-2H]-	160.7	32859911
AllCCS	[M+HCOO]-	160.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Felbinac ethyl	CCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	2729.8	Standard polar	33892256
Felbinac ethyl	CCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	1944.1	Standard non polar	33892256
Felbinac ethyl	CCOC(=O)CC1=CC=C(C=C1)C1=CC=CC=C1	2011.6	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 - Felbinac ethyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1900000000-d9b3d3bef2844a847269	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Felbinac ethyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 10V, Positive-QTOF	splash10-0006-1490000000-d59d70a1ce6f4b5e423b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 20V, Positive-QTOF	splash10-0002-2920000000-79ce2788802e97fe090b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 40V, Positive-QTOF	splash10-014i-2900000000-94823f70f892162f389e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 10V, Negative-QTOF	splash10-000l-1690000000-5fd6b06f37f5f63334a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 20V, Negative-QTOF	splash10-000f-4940000000-6764472f5b4c7a50d6cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 40V, Negative-QTOF	splash10-00kf-4910000000-42945efb87dfcca0842b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 10V, Positive-QTOF	splash10-0006-0190000000-889b6fe5afdb6d583f40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 20V, Positive-QTOF	splash10-02ta-0940000000-5a4d5794853a11ceb9ec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 40V, Positive-QTOF	splash10-014i-1900000000-8e0eeffeb72901ac17b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 10V, Negative-QTOF	splash10-000i-1090000000-49f35fe1b3e7304d3210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 20V, Negative-QTOF	splash10-000l-0960000000-8a7b32c0989450808528	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felbinac ethyl 40V, Negative-QTOF	splash10-014i-2900000000-384730d1fe7646ea3bf0	2021-10-12	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26436

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 Felbinac ethyl (HMDB0252187)

MOL for HMDB0252187 (Felbinac ethyl)

3D MOL for HMDB0252187 (Felbinac ethyl)

3D SDF for HMDB0252187 (Felbinac ethyl)

3D-SDF for HMDB0252187 (Felbinac ethyl)

PDB for HMDB0252187 (Felbinac ethyl)

3D PDB for HMDB0252187 (Felbinac ethyl)

SMILES for HMDB0252187 (Felbinac ethyl)

INCHI for HMDB0252187 (Felbinac ethyl)

Structure for HMDB0252187 (Felbinac ethyl)

3D Structure for HMDB0252187 (Felbinac ethyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra