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Showing metabocard for Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)- (HMDB0258401)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:54:29 UTC
Update Date2021-09-26 23:15:15 UTC
HMDB IDHMDB0258401
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-
DescriptionBenzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-, also known as FL-FL-mtebn or SP203 CPD, 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 very few articles have been published on Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)- 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 HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

  Mrv1652309112121542D          

 18 19  0  0  0  0            999 V2000
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -3.5773    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
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3D MOL for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

HMDB0258401
     RDKit          3D
Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.4665    2.6912    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.7630    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    0.6130    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.6571    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -1.7865    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -3.0073    0.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.6106    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.3637    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.1838   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.0290   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    0.1621   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.3162   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.4941   -1.9592 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    0.3641   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    0.4307    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.8533    0.7534 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.1912    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.7366    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -0.7543    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.4864    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.3175   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    1.0165    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.9301    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.7056    0.0268 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  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  8 18  2  0
 18  3  1  0
 17 11  1  0
  4 19  1  0
  7 20  1  0
 12 21  1  0
 15 22  1  0
 15 23  1  0
 18 24  1  0
M  END
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3D SDF for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

  Mrv1652309112121542D          

 18 19  0  0  0  0            999 V2000
   -2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -2.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -3.5773    0.0000 F   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
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258401

> <DATABASE_NAME>
hmdb

> <SMILES>
FCC1=NC(=CS1)C#CC1=CC(=CC(F)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2

> <INCHI_KEY>
WTLBLIGPXACYET-UHFFFAOYSA-N

> <FORMULA>
C13H6F2N2S

> <MOLECULAR_WEIGHT>
260.26

> <EXACT_MASS>
260.021975701

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
24.778466281761446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-{2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.3346648619999995

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2884065565740509

> <JCHEM_POLAR_SURFACE_AREA>
36.68

> <JCHEM_REFRACTIVITY>
59.1198

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-{2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

HMDB0258401
     RDKit          3D
Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.4665    2.6912    0.6326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    1.7630    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418    0.6130    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732   -0.6571    0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748   -1.7865    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -3.0073    0.6287 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -1.6106    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.3637    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.1838   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.0290   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    0.1621   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    0.3162   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.4941   -1.9592 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    0.3641   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6158    0.4307    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.8533    0.7534 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.1912    0.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.7366    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -0.7543    0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041   -2.4864    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    0.3175   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808    1.0165    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151    0.9301    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.7056    0.0268 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  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
  8 18  2  0
 18  3  1  0
 17 11  1  0
  4 19  1  0
  7 20  1  0
 12 21  1  0
 15 22  1  0
 15 23  1  0
 18 24  1  0
M  END
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PDB for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

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      -3.802   3.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.136   2.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.469   5.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.136   6.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.802   5.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   6.045   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.134   6.815   0.000  0.00  0.00           N+0
HETATM    9  F   UNK     0      -7.803   6.045   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136  -1.655   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.890  -2.560   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      -4.366  -4.025   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      -5.906  -4.025   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -6.381  -2.560   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.811  -5.271   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0      -6.184  -6.678   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

COMPND    HMDB0258401
HETATM    1  N1  UNL     1      -5.467   2.691   0.633  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.782   1.763   0.551  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.942   0.613   0.429  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.473  -0.657   0.585  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.675  -1.786   0.471  1.00  0.00           C  
HETATM    6  F1  UNL     1      -4.228  -3.007   0.629  1.00  0.00           F  
HETATM    7  C5  UNL     1      -2.338  -1.611   0.199  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.762  -0.364   0.036  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.366  -0.184  -0.248  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.801  -0.029  -0.507  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.221   0.162  -0.848  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.632   0.316  -2.152  1.00  0.00           C  
HETATM   13  S1  UNL     1       4.320   0.494  -1.959  1.00  0.00           S  
HETATM   14  C11 UNL     1       4.401   0.364  -0.261  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.616   0.431   0.626  1.00  0.00           C  
HETATM   16  F2  UNL     1       6.086  -0.853   0.753  1.00  0.00           F  
HETATM   17  N2  UNL     1       3.133   0.191   0.073  1.00  0.00           N  
HETATM   18  C13 UNL     1      -2.612   0.737   0.161  1.00  0.00           C  
HETATM   19  H1  UNL     1      -5.526  -0.754   0.797  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.704  -2.486   0.108  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.996   0.317  -3.057  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.381   1.016   0.041  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.415   0.930   1.571  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.128   1.706   0.027  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6    7    7
CONECT    7    8   20
CONECT    8    9   18   18
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   21
CONECT   13   14
CONECT   14   15   17   17
CONECT   15   16   22   23
CONECT   18   24
END
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SMILES for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

FCC1=NC(=CS1)C#CC1=CC(=CC(F)=C1)C#N
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INCHI for HMDB0258401 (Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)-)

InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FL-FL-MTEBNHMDB
SP203 CPDHMDB
3-Fluoro-5-(2-(2-(fluoromethyl)thiazol-4-yl)ethynyl)benzonitrileHMDB
Chemical FormulaC13H6F2N2S
Average Molecular Weight260.26
Monoisotopic Molecular Weight260.021975701
IUPAC Name3-fluoro-5-{2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile
Traditional Name3-fluoro-5-{2-[2-(fluoromethyl)-1,3-thiazol-4-yl]ethynyl}benzonitrile
CAS Registry NumberNot Available
SMILES
FCC1=NC(=CS1)C#CC1=CC(=CC(F)=C1)C#N
InChI Identifier
InChI=1S/C13H6F2N2S/c14-6-13-17-12(8-18-13)2-1-9-3-10(7-16)5-11(15)4-9/h3-5,8H,6H2
InChI KeyWTLBLIGPXACYET-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
  • 2,4-disubstituted 1,3-thiazole
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Heteroaromatic compound
  • Azole
  • Thiazole
  • Azacycle
  • Organoheterocyclic compound
  • Carbonitrile
  • Nitrile
  • Organonitrogen compound
  • Alkyl fluoride
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Cyanide
  • Organofluoride
  • Alkyl halide
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-2390000000-096aa6c157b9fc784afd2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzonitrile, 3-fluoro-5-(2-(2-(fluoromethyl)-4-thiazolyl)ethynyl)- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID20568644
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16737207
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 ]