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Showing metabocard for 3,5-Dinitrobenzoic acid (HMDB0246067)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:23 UTC
Update Date2021-09-26 22:54:55 UTC
HMDB IDHMDB0246067
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dinitrobenzoic acid
Description3,5-Dinitrobenzoic acid, also known as 3,5-dnba or dinitrobenzoate, 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 3,5-Dinitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dinitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dinitrobenzoic 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 HMDB0246067 (3,5-Dinitrobenzoic acid)


  Mrv1652306031606292D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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   -0.4125    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
    1.4289   -0.0000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  9  2  0  0  0  0
M  END
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3D MOL for HMDB0246067 (3,5-Dinitrobenzoic acid)

HMDB0246067
     RDKit          3D
3,5-Dinitrobenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3412    0.6300   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.2654   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -1.4177    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.0928   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.0756   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.2548   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    2.4475   -1.2491 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5511    2.5819   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    3.4275   -1.7206 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5849    0.2558   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.9120    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.9405    0.8135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1744   -1.8342    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -3.0800    1.3381 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2742   -1.0523    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.3635    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    1.8431   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.3989   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.9568    0.7795 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
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
 10 18  1  0
 15 19  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
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3D SDF for HMDB0246067 (3,5-Dinitrobenzoic acid)


  Mrv1652306031606292D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    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   -0.4125    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
    1.4289   -0.0000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246067

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)

> <INCHI_KEY>
VYWYYJYRVSBHJQ-UHFFFAOYSA-N

> <FORMULA>
C7H4N2O6

> <MOLECULAR_WEIGHT>
212.117

> <EXACT_MASS>
212.006935857

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.772858920951613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dinitrobenzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.5107971026666667

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.303867332971408

> <JCHEM_POLAR_SURFACE_AREA>
128.93999999999997

> <JCHEM_REFRACTIVITY>
47.96360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dinitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246067 (3,5-Dinitrobenzoic acid)

HMDB0246067
     RDKit          3D
3,5-Dinitrobenzoic acid
 19 19  0  0  0  0  0  0  0  0999 V2000
    3.3412    0.6300   -0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -0.2654   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -1.4177    0.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.0928   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.0756   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.2548   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    2.4475   -1.2491 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5511    2.5819   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    3.4275   -1.7206 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5849    0.2558   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -0.9120    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335   -1.9405    0.8135 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.1744   -1.8342    0.7831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864   -3.0800    1.3381 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2742   -1.0523    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.3635    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2711    1.8431   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    0.3989   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.9568    0.7795 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
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  3 16  1  0
  5 17  1  0
 10 18  1  0
 15 19  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
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PDB for HMDB0246067 (3,5-Dinitrobenzoic acid)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    4    5                                                       
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    7                                                  
CONECT    5    1    3    8                                                  
CONECT    6    2    3    9                                                  
CONECT    7    4   10   11                                                  
CONECT    8    5   12   13                                                  
CONECT    9    6   14   15                                                  
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0246067 (3,5-Dinitrobenzoic acid)

COMPND    HMDB0246067
HETATM    1  O1  UNL     1       3.341   0.630  -0.472  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.574  -0.265  -0.041  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.084  -1.418   0.491  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.128  -0.093  -0.099  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.604   1.076  -0.637  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.762   1.255  -0.700  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.328   2.448  -1.249  1.00  0.00           N1+
HETATM    8  O3  UNL     1      -2.551   2.582  -1.293  1.00  0.00           O  
HETATM    9  O4  UNL     1      -0.491   3.427  -1.721  1.00  0.00           O1-
HETATM   10  C5  UNL     1      -1.585   0.256  -0.220  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.097  -0.912   0.319  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.933  -1.941   0.814  1.00  0.00           N1+
HETATM   13  O5  UNL     1      -3.174  -1.834   0.783  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.386  -3.080   1.338  1.00  0.00           O1-
HETATM   15  C7  UNL     1       0.274  -1.052   0.363  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.953  -1.363   1.002  1.00  0.00           H  
HETATM   17  H2  UNL     1       1.271   1.843  -1.007  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.653   0.399  -0.270  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.732  -1.957   0.780  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   15
CONECT    5    6   17
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   18
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   19
END
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SMILES for HMDB0246067 (3,5-Dinitrobenzoic acid)

OC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0246067 (3,5-Dinitrobenzoic acid)

InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,5-Dinitrobenzenecarboxylic acidChEBI
3,5-DNBAChEBI
3-Carboxy-1,5-dinitrobenzeneChEBI
Dinitrobenzoic acidChEBI
DNBAChEBI
3,5-DinitrobenzenecarboxylateGenerator
DinitrobenzoateGenerator
3,5-DinitrobenzoateGenerator
4-Carboxy-2,6-dinitrophenylHMDB
3,5-Dinitrobenzoic acid, silver saltHMDB
Chemical FormulaC7H4N2O6
Average Molecular Weight212.117
Monoisotopic Molecular Weight212.006935857
IUPAC Name3,5-dinitrobenzoic acid
Traditional Name3,5-dinitrobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChI KeyVYWYYJYRVSBHJQ-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
  • Benzoic acid
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Organic nitro compound
  • C-nitro compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.64ALOGPS
logP1.51ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area128.94 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.96 m³·mol⁻¹ChemAxon
Polarizability16.77 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]+142.94230932474
DeepCCS[M-H]-140.54630932474
DeepCCS[M-2H]-173.87730932474
DeepCCS[M+Na]+148.85530932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.032859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+146.932859911
AllCCS[M-H]-134.032859911
AllCCS[M+Na-2H]-134.032859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-Dinitrobenzoic acidOC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O3235.7Standard polar33892256
3,5-Dinitrobenzoic acidOC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O1718.4Standard non polar33892256
3,5-Dinitrobenzoic acidOC(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O1931.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-7290000000-d316071e39b52ab25c162021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 10V, Positive-QTOFsplash10-03di-0090000000-672fc08ae324866c9cfd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 20V, Positive-QTOFsplash10-03di-0090000000-7451b0e6df00f707dea42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 40V, Positive-QTOFsplash10-03di-3190000000-a1f20062afce5fa9f0612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 10V, Negative-QTOFsplash10-03di-0090000000-13740c13b6ebcee57a4c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 20V, Negative-QTOFsplash10-03di-0090000000-13740c13b6ebcee57a4c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-Dinitrobenzoic acid 40V, Negative-QTOFsplash10-03di-0090000000-13740c13b6ebcee57a4c2019-02-23Wishart 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 ID7155
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,5-Dinitrobenzoic_acid
METLIN IDNot Available
PubChem Compound7433
PDB IDNot Available
ChEBI ID73914
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 ]