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Showing metabocard for 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- (HMDB0245326)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:24:29 UTC
Update Date2021-09-26 22:53:44 UTC
HMDB IDHMDB0245326
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-
Description7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid 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 7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,1,3-benzoxadiazole-4-sulfonic acid, 7-fluoro- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 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 HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)


  Mrv1652309112100242D          

 14 15  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

HMDB0245326
     RDKit          3D
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.4628    0.3804   -1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.3409   -0.6087 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7165   -1.7595   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.3994    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -0.3353   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -1.5327   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.4882    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.2783    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.2199    0.6484 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.9112    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    2.1975    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    2.9085    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    2.1232   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.8556   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.0305    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.4572   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -2.3940    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 10  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)


  Mrv1652309112100242D          

 14 15  0  0  0  0            999 V2000
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    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  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245326

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3FN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)

> <INCHI_KEY>
BXHVBQRYTWNRSK-UHFFFAOYSA-N

> <FORMULA>
C6H3FN2O4S

> <MOLECULAR_WEIGHT>
218.16

> <EXACT_MASS>
217.979755922

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
16.287928329023252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-1.6240042058051882

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.8862027007371465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.697690081933293

> <JCHEM_POLAR_SURFACE_AREA>
93.29

> <JCHEM_REFRACTIVITY>
42.9737

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

HMDB0245326
     RDKit          3D
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-
 17 18  0  0  0  0  0  0  0  0999 V2000
   -2.4628    0.3804   -1.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792   -0.3409   -0.6087 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.7165   -1.7595   -0.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    0.3994    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835   -0.3353   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973   -1.5327   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.4882    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -0.2783    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -0.2199    0.6484 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    0.9112    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    2.1975    0.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7534    2.9085    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    2.1232   -0.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.8556   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951    1.0305    1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -2.4572   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -2.3940    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  5  1  0
 14 10  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

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       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -0.268   1.597   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.173   2.843   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       2.530   5.923   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       2.530   7.463   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.990   5.923   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.070   5.923   0.000  0.00  0.00           O+0
HETATM   14  F   UNK     0       2.530  -0.237   0.000  0.00  0.00           F+0
CONECT    1    2    9                                                       
CONECT    2    1    3   14                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    1                                                       
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

COMPND    HMDB0245326
HETATM    1  O1  UNL     1      -2.463   0.380  -1.887  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.179  -0.341  -0.609  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.716  -1.760  -0.676  1.00  0.00           O  
HETATM    4  O3  UNL     1      -3.011   0.399   0.650  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.484  -0.335  -0.235  1.00  0.00           C  
HETATM    6  C2  UNL     1       0.197  -1.533  -0.132  1.00  0.00           C  
HETATM    7  C3  UNL     1       1.551  -1.488   0.168  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.201  -0.278   0.359  1.00  0.00           C  
HETATM    9  F1  UNL     1       3.505  -0.220   0.648  1.00  0.00           F  
HETATM   10  C5  UNL     1       1.504   0.911   0.252  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.828   2.197   0.374  1.00  0.00           N  
HETATM   12  O4  UNL     1       0.753   2.909   0.166  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.257   2.123  -0.088  1.00  0.00           N  
HETATM   14  C6  UNL     1       0.152   0.856  -0.048  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.395   1.030   1.080  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.321  -2.457  -0.283  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.136  -2.394   0.261  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   15
CONECT    5    6    6   14
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   10
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13
CONECT   13   14   14
END
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SMILES for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

OS(=O)(=O)C1=CC=C(F)C2=NON=C12
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INCHI for HMDB0245326 (2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-)

InChI=1S/C6H3FN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
7-Fluoro-2,1,3-benzoxadiazole-4-sulfonateGenerator
7-Fluoro-2,1,3-benzoxadiazole-4-sulphonateGenerator
7-Fluoro-2,1,3-benzoxadiazole-4-sulphonic acidGenerator
4-Fluoro-7-sulfobenzofurazanMeSH
7-Fluorobenzo-2-oxa-1,3-diazole-4-sulfonateMeSH
AFSBFMeSH
SBD-FMeSH
Ammonium 4-fluoro-7-sulfobenzofurazanMeSH
Ammonium-7-fluorobenzo-2-oxa-1,3-diazole-4-sulfonateMeSH
Chemical FormulaC6H3FN2O4S
Average Molecular Weight218.16
Monoisotopic Molecular Weight217.979755922
IUPAC Name7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid
Traditional Name7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)C1=CC=C(F)C2=NON=C12
InChI Identifier
InChI=1S/C6H3FN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)
InChI KeyBXHVBQRYTWNRSK-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
  • Arylsulfonic acid or derivatives
  • Benzoxadiazole
  • 1-sulfo,2-unsubstituted aromatic compound
  • Aryl fluoride
  • Aryl halide
  • Benzenoid
  • Azole
  • Furazan
  • Oxadiazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Organosulfonic acid
  • Sulfonyl
  • Heteroaromatic compound
  • Azacycle
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP-0.77ALOGPS
logP-1.6ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)-2.9ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.29 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.97 m³·mol⁻¹ChemAxon
Polarizability16.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-173.31930932474
DeepCCS[M+Na]+148.05730932474
AllCCS[M+H]+144.832859911
AllCCS[M+H-H2O]+140.732859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.832859911
AllCCS[M-H]-134.732859911
AllCCS[M+Na-2H]-134.832859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-OS(=O)(=O)C1=CC=C(F)C2=NON=C123089.6Standard polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-OS(=O)(=O)C1=CC=C(F)C2=NON=C121336.0Standard non polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-OS(=O)(=O)C1=CC=C(F)C2=NON=C121749.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C121981.4Semi standard non polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C121898.5Standard non polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C122720.3Standard polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C122225.3Semi standard non polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C122169.3Standard non polar33892256
2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC=C(F)C2=NON=C122772.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbj-4890000000-154d9bbd8d35a93daf352021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 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 - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 10V, Positive-QTOFsplash10-014i-0090000000-92d13727c5f9b741d17f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 20V, Positive-QTOFsplash10-014i-0490000000-12acbf233df34845b9542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 40V, Positive-QTOFsplash10-0v4i-9140000000-8f8db3da6ca6c831398e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 10V, Negative-QTOFsplash10-014i-0090000000-f0b56fe795a10af021c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 20V, Negative-QTOFsplash10-014i-0090000000-f0b56fe795a10af021c32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro- 40V, Negative-QTOFsplash10-014j-9700000000-a4ee0a2d3cf644cc84472021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID108692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]