Hmdb loader

Showing metabocard for 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile (HMDB0245870)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:55:10 UTC
Update Date2021-09-26 22:54:35 UTC
HMDB IDHMDB0245870
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile
Description3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile, also known as (18F)F-peb, belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review a significant number of articles have been published on 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 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 HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)


  Mrv1652309112100552D          

 17 18  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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   -0.4125    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
    0.0000    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
    1.4289    0.8250    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
    2.1434    1.2375    0.0000 F   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
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  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
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
Download

3D MOL for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

HMDB0245870
     RDKit          3D
3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.2876    0.8955   -2.5972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    0.6710   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.3753   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.1833    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.0990    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.2820    2.9743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.1869    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    0.0003    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.0821    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1620    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.2629   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.8447   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.7319   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.5266   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.6094   -0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.4924   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.2819   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    0.2601    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.4084    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.8217    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.5960   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -0.5738   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.4072   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.4312   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  8  9  1  0
  9 10  3  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
  8 17  2  0
 17  3  1  0
 16 11  1  0
  4 18  1  0
  7 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
M  END
Download

3D SDF for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)


  Mrv1652309112100552D          

 17 18  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    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   -0.4125    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
    0.0000    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
    1.4289    0.8250    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
    2.1434    1.2375    0.0000 F   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
   -1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  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
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245870

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H7FN2/c15-14-7-12(6-13(8-14)9-16)4-3-11-2-1-5-17-10-11/h1-2,5-8,10H

> <INCHI_KEY>
CYNKRSTZUHCFNR-UHFFFAOYSA-N

> <FORMULA>
C14H7FN2

> <MOLECULAR_WEIGHT>
222.222

> <EXACT_MASS>
222.059326396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58826487159705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.875440870333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.065806533316287

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
57.675700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

HMDB0245870
     RDKit          3D
3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.2876    0.8955   -2.5972 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6039    0.6710   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.3753   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540    0.1833    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -0.0990    1.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.2820    2.9743 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.1869    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    0.0003    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708   -0.0821    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1620    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -0.2629   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    0.8447   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    0.7319   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110   -0.5266   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -1.6094   -0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0606   -1.4924   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.2819   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294    0.2601    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.4084    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.8217    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    1.5960   -0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -0.5738   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.4072   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    0.4312   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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
  8  9  1  0
  9 10  3  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
  8 17  2  0
 17  3  1  0
 16 11  1  0
  4 18  1  0
  7 19  1  0
 12 20  1  0
 13 21  1  0
 14 22  1  0
 16 23  1  0
 17 24  1  0
M  END
Download

PDB for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.667   3.080   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
Download

3D PDB for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

COMPND    HMDB0245870
HETATM    1  N1  UNL     1      -5.288   0.895  -2.597  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.604   0.671  -1.690  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.755   0.375  -0.554  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.354   0.183   0.680  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.583  -0.099   1.782  1.00  0.00           C  
HETATM    6  F1  UNL     1      -4.190  -0.282   2.974  1.00  0.00           F  
HETATM    7  C5  UNL     1      -2.216  -0.187   1.639  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.589   0.000   0.417  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.171  -0.082   0.223  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.026  -0.162   0.078  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.455  -0.263  -0.073  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.278   0.845  -0.074  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.667   0.732  -0.222  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.211  -0.527  -0.371  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.413  -1.609  -0.371  1.00  0.00           N  
HETATM   16  C13 UNL     1       3.061  -1.492  -0.226  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.390   0.282  -0.669  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.429   0.260   0.754  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.576  -0.408   2.488  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.848   1.822   0.042  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.316   1.596  -0.223  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.284  -0.574  -0.482  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.494  -2.407  -0.237  1.00  0.00           H  
HETATM   24  H7  UNL     1      -1.908   0.431  -1.635  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6    7    7
CONECT    7    8   19
CONECT    8    9   17   17
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   16
CONECT   12   13   20
CONECT   13   14   14   21
CONECT   14   15   22
CONECT   15   16   16
CONECT   16   23
CONECT   17   24
END
Download

SMILES for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

FC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C1
Download

INCHI for HMDB0245870 (3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile)

InChI=1S/C14H7FN2/c15-14-7-12(6-13(8-14)9-16)4-3-11-2-1-5-17-10-11/h1-2,5-8,10H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Fluoro-5-((pyridin-3-yl)ethynyl)benzonitrileHMDB
(18F)F-PEBHMDB
3-(18F)Fluoro-5-(2-pyridinylethynyl)benzonitrileHMDB
Chemical FormulaC14H7FN2
Average Molecular Weight222.222
Monoisotopic Molecular Weight222.059326396
IUPAC Name3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile
Traditional Name3-fluoro-5-[2-(pyridin-3-yl)ethynyl]benzonitrile
CAS Registry NumberNot Available
SMILES
FC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C1
InChI Identifier
InChI=1S/C14H7FN2/c15-14-7-12(6-13(8-14)9-16)4-3-11-2-1-5-17-10-11/h1-2,5-8,10H
InChI KeyCYNKRSTZUHCFNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzonitriles
Direct ParentBenzonitriles
Alternative Parents
Substituents
  • Benzonitrile
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Carbonitrile
  • Nitrile
  • Cyanide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organofluoride
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.6ALOGPS
logP2.88ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)3.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area36.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.68 m³·mol⁻¹ChemAxon
Polarizability22.59 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]+149.30230932474
DeepCCS[M-H]-146.90730932474
DeepCCS[M-2H]-180.07130932474
DeepCCS[M+Na]+155.21530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrileFC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C13089.8Standard polar33892256
3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrileFC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C12002.2Standard non polar33892256
3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrileFC1=CC(=CC(=C1)C#N)C#CC1=CN=CC=C12051.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2970000000-e4f4d5fe5a732addf9e22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 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 - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 10V, Positive-QTOFsplash10-00di-0090000000-b91315779809c69c0bd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 20V, Positive-QTOFsplash10-00di-0390000000-9a794e0750f7841b4cb02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 40V, Positive-QTOFsplash10-00r6-0910000000-d0c4bd25d0ae0e1980812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 10V, Negative-QTOFsplash10-00di-0090000000-4f2d4f4ca2d576772df82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 20V, Negative-QTOFsplash10-00di-0090000000-4f2d4f4ca2d576772df82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Fluoro-5-[(pyridin-3-yl)ethynyl]benzonitrile 40V, Negative-QTOFsplash10-00r6-0960000000-3de9e19c12585ec7c5f32021-10-12Wishart 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 ID21378229
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90877554
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 ]