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Showing metabocard for 2-Nitrobenzoic acid (HMDB0245255)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:20:42 UTC
Update Date2021-09-26 22:53:36 UTC
HMDB IDHMDB0245255
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Nitrobenzoic acid
Description2-nitrobenzoic acid, also known as O-carboxynitrobenzene or O-nitrobenzoate, 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. 2-nitrobenzoic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2-nitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nitrobenzoic 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 HMDB0245255 (2-Nitrobenzoic acid)

  Mrv1572004221603342D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    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    1.2375    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  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
   -1.4289    0.8250    0.0000 O   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  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
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3D MOL for HMDB0245255 (2-Nitrobenzoic acid)

HMDB0245255
     RDKit          3D
2-Nitrobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5600    1.0055    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.0178    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.0287   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.1186   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.3357   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.5840   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.6224   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5603    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.8371    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    2.1044    0.7668 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8494    2.6347    1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.8280    0.5365 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7503   -1.1745    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -2.0901   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -2.5510   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.8183   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.3356    0.3411 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  CHG  2  10   1  12  -1
M  END
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3D SDF for HMDB0245255 (2-Nitrobenzoic acid)

  Mrv1572004221603342D          

 12 12  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    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    1.2375    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  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
   -1.4289    0.8250    0.0000 O   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  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245255

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC=CC=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)

> <INCHI_KEY>
SLAMLWHELXOEJZ-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.12

> <EXACT_MASS>
167.021857645

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.187976693130622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-nitrobenzoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.5708129133333333

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3190931161418913

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
40.6389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245255 (2-Nitrobenzoic acid)

HMDB0245255
     RDKit          3D
2-Nitrobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.5600    1.0055    0.5893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0102    0.0178    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.0287   -0.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.1186   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -1.3357   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.5840   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057   -0.6224   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.5603    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.8371    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    2.1044    0.7668 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8494    2.6347    1.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.8280    0.5365 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.7503   -1.1745    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170   -2.0901   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -2.5510   -1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -0.8183   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.3356    0.3411 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
M  CHG  2  10   1  12  -1
M  END
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PDB for HMDB0245255 (2-Nitrobenzoic acid)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6   11   12                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245255 (2-Nitrobenzoic acid)

COMPND    HMDB0245255
HETATM    1  O1  UNL     1       2.560   1.005   0.589  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.010   0.018   0.116  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.849  -1.029  -0.272  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.577  -0.119  -0.057  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.064  -1.336  -0.551  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.273  -1.584  -0.717  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.206  -0.622  -0.398  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.731   0.560   0.080  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.348   0.837   0.259  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.001   2.104   0.767  1.00  0.00           N1+
HETATM   11  O3  UNL     1      -0.849   2.635   1.557  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.104   2.828   0.537  1.00  0.00           O1-
HETATM   13  H1  UNL     1       3.750  -1.175   0.188  1.00  0.00           H  
HETATM   14  H2  UNL     1       0.817  -2.090  -0.800  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.621  -2.551  -1.108  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.270  -0.818  -0.532  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.432   1.336   0.341  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5    9
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   17
CONECT    9   10
CONECT   10   11   11   12
END
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SMILES for HMDB0245255 (2-Nitrobenzoic acid)

OC(=O)C1=CC=CC=C1N(=O)=O
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INCHI for HMDB0245255 (2-Nitrobenzoic acid)

InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O-CarboxynitrobenzeneChEBI
O-Nitrobenzoic acidChEBI
O-NitrobenzoateGenerator
2-NitrobenzoateGenerator
Chemical FormulaC7H5NO4
Average Molecular Weight167.12
Monoisotopic Molecular Weight167.021857645
IUPAC Name2-nitrobenzoic acid
Traditional Name2-nitrobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=CC=C1N(=O)=O
InChI Identifier
InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
InChI KeySLAMLWHELXOEJZ-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 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 ID10616
KEGG Compound IDC16234
BioCyc IDCPD-9168
BiGG IDNot Available
Wikipedia Link2-Nitrobenzoic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID25620
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 ]