Hmdb loader

Showing metabocard for Teriflunomide (HMDB0258832)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:36:37 UTC
Update Date2021-09-26 23:16:01 UTC
HMDB IDHMDB0258832
Secondary Accession NumbersNone
Metabolite Identification
Common NameTeriflunomide
DescriptionTeriflunomide belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review a significant number of articles have been published on Teriflunomide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Teriflunomide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Teriflunomide 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 HMDB0258832 (Teriflunomide)

  Mrv1652309112122362D          

 19 19  0  0  0  0            999 V2000
    0.7145    4.5375    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
    0.0000    3.3000    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
   -1.4289    4.1250    0.0000 N   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    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
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258832 (Teriflunomide)

HMDB0258832
     RDKit          3D
Teriflunomide
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.0165   -0.3254   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.4110   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.6179    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.0314   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9749   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -1.8988   -1.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    0.4876    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.8236    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.2246    0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.0085    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.1534    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.2260    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.1978    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.2665   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -1.4116   -0.5854 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    0.7993   -0.7228 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -0.1953    1.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    0.9447   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    1.0396   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.2961   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.1266   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -1.3820   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.4274    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.8371    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.9837    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.1347    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.7747   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    1.9092   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 18 27  1  0
 19 28  1  0
M  END
Download

3D SDF for HMDB0258832 (Teriflunomide)

  Mrv1652309112122362D          

 19 19  0  0  0  0            999 V2000
    0.7145    4.5375    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
    0.0000    3.3000    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
   -1.4289    4.1250    0.0000 N   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   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
    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
    0.7145   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)

> <INCHI_KEY>
UTNUDOFZCWSZMS-UHFFFAOYSA-N

> <FORMULA>
C12H9F3N2O2

> <MOLECULAR_WEIGHT>
270.211

> <EXACT_MASS>
270.061612027

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.139297233412634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.138883199333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.077413112411985

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.483074968734173

> <JCHEM_PKA_STRONGEST_BASIC>
-3.214976920842886

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
64.39280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
teriflunomide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258832 (Teriflunomide)

HMDB0258832
     RDKit          3D
Teriflunomide
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.0165   -0.3254   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    0.4110   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.6179    0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.0314   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -0.9749   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706   -1.8988   -1.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    0.4876    1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759    0.8236    1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447    0.2246    0.7663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -0.0085    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.1534    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -1.2260    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.1978    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0671   -0.2665   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4505   -1.4116   -0.5854 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5204    0.7993   -0.7228 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419   -0.1953    1.2414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682    0.9447   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    1.0396   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.2961   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.1266   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211   -1.3820   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    2.4274    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858    0.8371    1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -1.9837    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602   -2.1347    0.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    1.7747   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    1.9092   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  3  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 10  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 18 27  1  0
 19 28  1  0
M  END
Download

PDB for HMDB0258832 (Teriflunomide)

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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   6.930   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       1.334  -3.850   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -0.206  -2.310   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   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   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END
Download

3D PDB for HMDB0258832 (Teriflunomide)

COMPND    HMDB0258832
HETATM    1  C1  UNL     1       5.017  -0.325  -0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.899   0.411  -0.063  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.203   1.618   0.660  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.693   0.031  -0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.034  -0.975  -0.808  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.471  -1.899  -1.315  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.789   0.488   1.109  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.476   0.824   1.872  1.00  0.00           O  
HETATM    9  N2  UNL     1       0.445   0.225   0.766  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.806  -0.008   0.481  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.514  -1.153   0.806  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.854  -1.226   0.592  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.558  -0.198   0.046  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.067  -0.266  -0.049  1.00  0.00           C  
HETATM   15  F1  UNL     1      -5.450  -1.412  -0.585  1.00  0.00           F  
HETATM   16  F2  UNL     1      -5.520   0.799  -0.723  1.00  0.00           F  
HETATM   17  F3  UNL     1      -5.542  -0.195   1.241  1.00  0.00           F  
HETATM   18  C11 UNL     1      -2.868   0.945  -0.292  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.551   1.040  -0.092  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.982  -0.296  -1.746  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.956   0.127  -0.267  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.021  -1.382  -0.338  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.524   2.427   0.404  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.086   0.837   1.941  1.00  0.00           H  
HETATM   25  H6  UNL     1      -0.970  -1.984   1.236  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.460  -2.135   0.847  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.428   1.775  -0.762  1.00  0.00           H  
HETATM   28  H9  UNL     1      -1.005   1.909  -0.367  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    4
CONECT    3   23
CONECT    4    5    7
CONECT    5    6    6    6
CONECT    7    8    8    9
CONECT    9   10   24
CONECT   10   11   11   19
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   18
CONECT   14   15   16   17
CONECT   18   19   19   27
CONECT   19   28
END
Download

SMILES for HMDB0258832 (Teriflunomide)

CC(O)=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
Download

INCHI for HMDB0258832 (Teriflunomide)

InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H9F3N2O2
Average Molecular Weight270.211
Monoisotopic Molecular Weight270.061612027
IUPAC Name2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Traditional Nameteriflunomide
CAS Registry NumberNot Available
SMILES
CC(O)=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)
InChI KeyUTNUDOFZCWSZMS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Anilide
  • N-arylamide
  • Vinylogous acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Enol
  • Carbonitrile
  • Nitrile
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Organic nitrogen compound
  • Organic oxygen compound
  • Cyanide
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 - Teriflunomide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gvo-7890000000-0d415372c1d272f8e7422021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teriflunomide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teriflunomide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teriflunomide GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teriflunomide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Teriflunomide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID26470822
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTeriflunomide
METLIN IDNot Available
PubChem Compound54677977
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 ]