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Showing metabocard for 4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole (HMDB0247692)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:45:00 UTC
Update Date2021-09-26 22:57:32 UTC
HMDB IDHMDB0247692
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole
Description4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole, also known as DBD-F, belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review a significant number of articles have been published on 4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(n,n-dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole 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 HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

  Mrv1652309112102452D          

 16 17  0  0  0  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
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3D MOL for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

HMDB0247692
     RDKit          3D
4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.3236   -0.7033    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -0.0905   -0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.7261   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.9097   -0.5141 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6326    1.5233   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.0674    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.0943   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -1.2545    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.9131    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.2449    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.9076    0.6209 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.1147    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.0487    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.1678   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.0496   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.7829   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.7966    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.3063    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.4298    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.1380   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.2794   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.4592    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -1.7529    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.9617    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
M  END
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3D SDF for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

  Mrv1652309112102452D          

 16 17  0  0  0  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247692

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C(F)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8FN3O3S/c1-12(2)16(13,14)6-4-3-5(9)7-8(6)11-15-10-7/h3-4H,1-2H3

> <INCHI_KEY>
YZWANFXENNWOOR-UHFFFAOYSA-N

> <FORMULA>
C8H8FN3O3S

> <MOLECULAR_WEIGHT>
245.23

> <EXACT_MASS>
245.027040467

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.790092096794133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.5193533403333335

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6276177129527256

> <JCHEM_POLAR_SURFACE_AREA>
76.30000000000001

> <JCHEM_REFRACTIVITY>
54.3025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

HMDB0247692
     RDKit          3D
4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole
 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.3236   -0.7033    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862   -0.0905   -0.4737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    0.7261   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.9097   -0.5141 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.6326    1.5233   -1.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.0674    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    0.0943   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -1.2545    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -1.9131    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633   -1.2449    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3126   -1.9076    0.6209 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    0.1147    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.0487    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.1678   -0.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.0496   -0.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.7829   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.7966    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -0.3063    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -0.4298    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.1380   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.2794   -1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    1.4592    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -1.7529    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625   -2.9617    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 16 12  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  8 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

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       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.121   5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       6.121   3.850   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       4.581   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.661   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       6.121  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    7   11                                                  
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

COMPND    HMDB0247692
HETATM    1  C1  UNL     1      -2.324  -0.703   0.820  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.086  -0.091  -0.474  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.248   0.726  -0.776  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.711   0.910  -0.514  1.00  0.00           S  
HETATM    5  O1  UNL     1      -0.633   1.523  -1.891  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.903   2.067   0.443  1.00  0.00           O  
HETATM    7  C3  UNL     1       0.767   0.094  -0.182  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.761  -1.254   0.078  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.947  -1.913   0.344  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.163  -1.245   0.358  1.00  0.00           C  
HETATM   11  F1  UNL     1       4.313  -1.908   0.621  1.00  0.00           F  
HETATM   12  C7  UNL     1       3.164   0.115   0.096  1.00  0.00           C  
HETATM   13  N2  UNL     1       4.133   1.049   0.029  1.00  0.00           N  
HETATM   14  O3  UNL     1       3.572   2.168  -0.252  1.00  0.00           O  
HETATM   15  N3  UNL     1       2.292   2.050  -0.380  1.00  0.00           N  
HETATM   16  C8  UNL     1       1.962   0.783  -0.174  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.486  -1.797   0.759  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.264  -0.306   1.305  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.518  -0.430   1.556  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.195   0.138  -0.725  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.145   1.279  -1.728  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.328   1.459   0.077  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.194  -1.753   0.061  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.962  -2.962   0.548  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4
CONECT    3   20   21   22
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   16
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   12   13   13   16
CONECT   13   14
CONECT   14   15
CONECT   15   16   16
END
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SMILES for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

CN(C)S(=O)(=O)C1=CC=C(F)C2=NON=C12
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INCHI for HMDB0247692 (4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazole)

InChI=1S/C8H8FN3O3S/c1-12(2)16(13,14)6-4-3-5(9)7-8(6)11-15-10-7/h3-4H,1-2H3
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Synonyms
ValueSource
4-(N,N-Dimethylaminosulphonyl)-7-fluoro-2,1,3-benzoxadiazoleGenerator
DBD-FHMDB
4-(N,N-Dimethylaminosulfonyl)-7-fluoro-2,1,3-benzoxadiazoleMeSH
Chemical FormulaC8H8FN3O3S
Average Molecular Weight245.23
Monoisotopic Molecular Weight245.027040467
IUPAC Name7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Traditional Name7-fluoro-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CAS Registry NumberNot Available
SMILES
CN(C)S(=O)(=O)C1=CC=C(F)C2=NON=C12
InChI Identifier
InChI=1S/C8H8FN3O3S/c1-12(2)16(13,14)6-4-3-5(9)7-8(6)11-15-10-7/h3-4H,1-2H3
InChI KeyYZWANFXENNWOOR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxadiazoles
Sub ClassNot Available
Direct ParentBenzoxadiazoles
Alternative Parents
Substituents
  • Benzoxadiazole
  • Aryl fluoride
  • Aryl halide
  • Organosulfonic acid amide
  • Benzenoid
  • Azole
  • Furazan
  • Oxadiazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Azacycle
  • Organic oxygen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organofluoride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
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 ID112705
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126917
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 ]