Hmdb loader

Showing metabocard for Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate (HMDB0252028)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:42:15 UTC
Update Date2021-09-26 23:04:22 UTC
HMDB IDHMDB0252028
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthyl 3-(4-Fluorophenyl)-3-Oxopropanoate
DescriptionEthyl 3-(4-Fluorophenyl)-3-Oxopropanoate, also known as fleroxacin or quinodis, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 3-(4-fluorophenyl)-3-oxopropanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)


  Mrv1652309112111422D          

 15 15  0  0  0  0            999 V2000
    1.4289   -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
    2.8579   -4.1250    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

HMDB0252028
     RDKit          3D
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0939    0.4390   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -0.9583   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.9294    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.1149    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.5633   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.0202    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.8219    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -2.0490    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.2423    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    1.0833    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    1.5791   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.7621   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    1.2170   -0.8729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -0.5670   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.0559    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.7939   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    0.4426   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.1199   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6754   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.3442   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.3459    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.0537    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    1.7630    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    2.6304   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -1.2054   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.1176    0.7016 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

3D SDF for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)


  Mrv1652309112111422D          

 15 15  0  0  0  0            999 V2000
    1.4289   -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
    2.8579   -4.1250    0.0000 O   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
    3.5724   -2.8875    0.0000 O   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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252028

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

> <INCHI_KEY>
SJUXLKYJKQBZLM-UHFFFAOYSA-N

> <FORMULA>
C11H11FO3

> <MOLECULAR_WEIGHT>
210.204

> <EXACT_MASS>
210.069222377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.140635536297566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-(4-fluorophenyl)-3-oxopropanoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.0685257276666666

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.53677979720792

> <JCHEM_PKA_STRONGEST_BASIC>
-6.999383165799654

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
52.539000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-(4-fluorophenyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

HMDB0252028
     RDKit          3D
Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate
 26 26  0  0  0  0  0  0  0  0999 V2000
    4.0939    0.4390   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586   -0.9583   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   -0.9294    0.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292   -0.1149    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.5633   -0.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.0202    1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058   -0.8219    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -2.0490    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -0.2423    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619    1.0833    0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    1.5791   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    0.7621   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    1.2170   -0.8729 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0212   -0.5670   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -1.0559    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.7939   -2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    0.4426   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    1.1199   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.6754   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -1.3442   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.3459    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    1.0537    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    1.7630    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263    2.6304   -0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -1.2054   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.1176    0.7016 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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  6 22  1  0
 10 23  1  0
 11 24  1  0
 14 25  1  0
 15 26  1  0
M  END
Download

PDB for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0      14.670 -10.010   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

COMPND    HMDB0252028
HETATM    1  C1  UNL     1       4.094   0.439  -1.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.559  -0.958  -0.878  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.745  -0.929   0.286  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.629  -0.115   0.247  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.367   0.563  -0.788  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.707  -0.020   1.434  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.506  -0.822   1.182  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.451  -2.049   1.449  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.723  -0.242   0.649  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.862   1.083   0.323  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.066   1.579  -0.186  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.156   0.762  -0.380  1.00  0.00           C  
HETATM   13  F1  UNL     1      -5.338   1.217  -0.873  1.00  0.00           F  
HETATM   14  C10 UNL     1      -4.021  -0.567  -0.055  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.834  -1.056   0.447  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.557   0.794  -2.072  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.190   0.443  -1.298  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.831   1.120  -0.332  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.386  -1.675  -0.700  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.932  -1.344  -1.724  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.242  -0.346   2.356  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.492   1.054   1.578  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.017   1.763   0.462  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.126   2.630  -0.428  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.891  -1.205  -0.213  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.740  -2.118   0.702  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   21   22
CONECT    7    8    8    9
CONECT    9   10   10   15
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   14   15   15   25
CONECT   15   26
END
Download

SMILES for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

CCOC(=O)CC(=O)C1=CC=C(F)C=C1
Download

INCHI for HMDB0252028 (Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate)

InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 3-(4-fluorophenyl)-3-oxopropanoic acidGenerator
FleroxacinMeSH
QuinodisMeSH
Chemical FormulaC11H11FO3
Average Molecular Weight210.204
Monoisotopic Molecular Weight210.069222377
IUPAC Nameethyl 3-(4-fluorophenyl)-3-oxopropanoate
Traditional Nameethyl 3-(4-fluorophenyl)-3-oxopropanoate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CC(=O)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C11H11FO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChI KeySJUXLKYJKQBZLM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Benzoyl
  • Aryl alkyl ketone
  • Beta-keto acid
  • Fatty acid ester
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • 1,3-dicarbonyl compound
  • Keto acid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organofluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.85ALOGPS
logP2.07ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.54ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.54 m³·mol⁻¹ChemAxon
Polarizability20.14 ųChemAxon
Number of Rings1ChemAxon
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+H]+150.22930932474
DeepCCS[M-H]-147.87130932474
DeepCCS[M-2H]-181.37630932474
DeepCCS[M+Na]+156.33630932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-146.432859911
AllCCS[M+Na-2H]-146.832859911
AllCCS[M+HCOO]-147.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 3-(4-Fluorophenyl)-3-OxopropanoateCCOC(=O)CC(=O)C1=CC=C(F)C=C12534.1Standard polar33892256
Ethyl 3-(4-Fluorophenyl)-3-OxopropanoateCCOC(=O)CC(=O)C1=CC=C(F)C=C11462.6Standard non polar33892256
Ethyl 3-(4-Fluorophenyl)-3-OxopropanoateCCOC(=O)CC(=O)C1=CC=C(F)C=C11515.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-191214afacdc1013496b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 10V, Negative-QTOFsplash10-0a4i-0790000000-ced4b4199d08ff6c8dfd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 20V, Negative-QTOFsplash10-000m-9800000000-45a8dd55ac0409cbfd212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 40V, Negative-QTOFsplash10-000e-9600000000-160df845f2a41ad763d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 10V, Positive-QTOFsplash10-02t9-0920000000-473af9258e29a123b3032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 20V, Positive-QTOFsplash10-00xr-1900000000-ab9d0692cb61a0abd3562021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 3-(4-Fluorophenyl)-3-Oxopropanoate 40V, Positive-QTOFsplash10-00dj-9500000000-49b5fc8ff49dc7736ed02021-10-12Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2039600
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2758844
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 ]