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Showing metabocard for 5-Mercapto-2-nitro-benzoic acid (HMDB0245253)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:20:36 UTC
Update Date2021-09-26 22:53:36 UTC
HMDB IDHMDB0245253
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-Mercapto-2-nitro-benzoic acid
Description5-Mercapto-2-Nitro-Benzoic Acid, also known as 5-mercapto-2-nitro-benzoate or thionitrobenzoic acid, belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms. Based on a literature review very few articles have been published on 5-Mercapto-2-Nitro-Benzoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-mercapto-2-nitro-benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Mercapto-2-nitro-benzoic acid 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 HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)


  Mrv0541 02231216262D          

 13 13  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    0.7145   -1.2375    0.0000 S   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 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
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3D MOL for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

HMDB0245253
     RDKit          3D
5-Mercapto-2-nitro-benzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.0625   -0.3006   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.8164   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.1503   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.2224   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.0344   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.5896   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.6301   -0.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.7120    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.5155    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.0636    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.9763    0.4924 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3591    2.8608    1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    2.0506   -0.0593 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9020   -2.8511   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -2.0597   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.1265    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.0685    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    2.5338    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  4  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  CHG  2  11   1  13  -1
M  END
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3D SDF for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)


  Mrv0541 02231216262D          

 13 13  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    0.7145   -1.2375    0.0000 S   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 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
HMDB0245253

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)

> <INCHI_KEY>
GANZODCWZFAEGN-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4S

> <MOLECULAR_WEIGHT>
199.184

> <EXACT_MASS>
198.993928343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37595118420083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitro-5-sulfanylbenzoic acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.6640200929999998

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.222245000174914

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1859486842803797

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
48.64870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thionitrobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

HMDB0245253
     RDKit          3D
5-Mercapto-2-nitro-benzoic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
   -3.0625   -0.3006   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.8164   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0655   -2.1503   -0.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -0.2224   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.0344   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.5896   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -1.6301   -0.6419 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    0.7120    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    1.5155    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5182    1.0636    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    1.9763    0.4924 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3591    2.8608    1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014    2.0506   -0.0593 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9020   -2.8511   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -2.0597   -0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198   -2.1265    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.0685    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    2.5338    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10  4  1  0
  3 14  1  0
  5 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  CHG  2  11   1  13  -1
M  END
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PDB for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

COMPND    HMDB0245253
HETATM    1  O1  UNL     1      -3.063  -0.301  -0.156  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.963  -0.816  -0.393  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.066  -2.150  -0.880  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.646  -0.222  -0.230  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.478  -1.034  -0.485  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.758  -0.590  -0.317  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.182  -1.630  -0.642  1.00  0.00           S  
HETATM    8  C5  UNL     1       1.888   0.712   0.121  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.811   1.516   0.374  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.518   1.064   0.201  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.566   1.976   0.492  1.00  0.00           N1+
HETATM   12  O3  UNL     1      -1.359   2.861   1.389  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.801   2.051  -0.059  1.00  0.00           O1-
HETATM   14  H1  UNL     1      -1.902  -2.851  -0.168  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.322  -2.060  -0.830  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.620  -2.127   0.610  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.915   1.069   0.257  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.908   2.534   0.716  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   14
CONECT    4    5    5   10
CONECT    5    6   15
CONECT    6    7    8    8
CONECT    7   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   12   12   13
END
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SMILES for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O
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INCHI for HMDB0245253 (5-Mercapto-2-nitro-benzoic acid)

InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Mercapto-2-nitro-benzoateGenerator
2-Nitro-5-mercaptobenzoic acidMeSH
2-Nitro-5-thiobenzoateMeSH
2-Nitro-5-thiobenzoic acidMeSH
5-Mercapto-2-nitrobenzoateMeSH
5-Thio-2-nitrobenzoic acidMeSH
NTB CPDMeSH
ThionitrobenzoateMeSH
Thionitrobenzoic acidMeSH
Thionitrobenzoic acid, ion (1-)MeSH
2-Nitro-5-sulfanylbenzoateGenerator
2-Nitro-5-sulphanylbenzoateGenerator
2-Nitro-5-sulphanylbenzoic acidGenerator
Chemical FormulaC7H5NO4S
Average Molecular Weight199.184
Monoisotopic Molecular Weight198.993928343
IUPAC Name2-nitro-5-sulfanylbenzoic acid
Traditional Namethionitrobenzoate
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(S)=CC=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
InChI KeyGANZODCWZFAEGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. Nitrobenzoic acids and derivatives are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentNitrobenzoic acids and derivatives
Alternative Parents
Substituents
  • Nitrobenzoate
  • M-sulfanylbenzoic acid
  • M-sulfanylbenzoic acid or derivatives
  • Benzoic acid
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Thiophenol
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Arylthiol
  • Allyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP2.16ALOGPS
logP1.66ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)2.19ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.12 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.65 m³·mol⁻¹ChemAxon
Polarizability17.38 ųChemAxon
Number of Rings1ChemAxon
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+H]+134.95730932474
DeepCCS[M-H]-131.44530932474
DeepCCS[M-2H]-167.88130932474
DeepCCS[M+Na]+143.67730932474
AllCCS[M+H]+139.132859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.932859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-132.332859911
AllCCS[M+Na-2H]-133.032859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Mercapto-2-nitro-benzoic acidOC(=O)C1=CC(S)=CC=C1[N+]([O-])=O3248.3Standard polar33892256
5-Mercapto-2-nitro-benzoic acidOC(=O)C1=CC(S)=CC=C1[N+]([O-])=O1806.4Standard non polar33892256
5-Mercapto-2-nitro-benzoic acidOC(=O)C1=CC(S)=CC=C1[N+]([O-])=O1908.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
5-Mercapto-2-nitro-benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C)=CC=C1[N+](=O)[O-]2021.3Semi standard non polar33892256
5-Mercapto-2-nitro-benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C)=CC=C1[N+](=O)[O-]2002.0Standard non polar33892256
5-Mercapto-2-nitro-benzoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C)=CC=C1[N+](=O)[O-]2229.0Standard polar33892256
5-Mercapto-2-nitro-benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]2513.2Semi standard non polar33892256
5-Mercapto-2-nitro-benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]2441.8Standard non polar33892256
5-Mercapto-2-nitro-benzoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CC(S[Si](C)(C)C(C)(C)C)=CC=C1[N+](=O)[O-]2458.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m0-9700000000-32233f97fee168a8306b2017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Mercapto-2-nitro-benzoic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 10V, Positive-QTOFsplash10-0udi-0290000000-d26328e6cde2466fa6d52017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 20V, Positive-QTOFsplash10-006x-0910000000-7ff8f8ec5a38873d0c472017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 40V, Positive-QTOFsplash10-05fu-2900000000-33fcd8a636645ccd01a92017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 10V, Negative-QTOFsplash10-0002-0900000000-4b524ed970e8b1d8d3302017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 20V, Negative-QTOFsplash10-0002-0900000000-ad4b5d27f05d6f7b8dbd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Mercapto-2-nitro-benzoic acid 40V, Negative-QTOFsplash10-001i-9800000000-d6395a2de9196799f4af2017-07-26Wishart 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 IDDB02763
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110231
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123648
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 ]