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Showing metabocard for 4-Nitrobenzoic acid (HMDB0246532)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:32:58 UTC
Update Date2021-09-26 22:55:40 UTC
HMDB IDHMDB0246532
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Nitrobenzoic acid
Description4-nitrobenzoic acid, also known as 4-nitrodracylic acid or p-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. Based on a literature review a significant number of articles have been published on 4-nitrobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-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 HMDB0246532 (4-Nitrobenzoic acid)

  Mrv0541 05031422172D          

 12 12  0  0  0  0            999 V2000
    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   -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
    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  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 HMDB0246532 (4-Nitrobenzoic acid)

HMDB0246532
     RDKit          3D
4-Nitrobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.2602    1.3143    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.2651   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.8281   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.1749   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.9689   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.0550   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.0302    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -0.0508    0.2695 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5828   -1.1286   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.0233    0.7021 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9477    1.1981    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.2379    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6182   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.8324   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.9717   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    2.0471    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    2.1629    0.5469 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
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
 12 17  1  0
M  CHG  2   8   1  10  -1
M  END
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3D SDF for HMDB0246532 (4-Nitrobenzoic acid)

  Mrv0541 05031422172D          

 12 12  0  0  0  0            999 V2000
    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   -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
    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
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  2  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246532

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OTLNPYWUJOZPPA-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.1189

> <EXACT_MASS>
167.021857653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.408276186674422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrobenzoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.5708129133333333

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4587244375620707

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
40.6389

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246532 (4-Nitrobenzoic acid)

HMDB0246532
     RDKit          3D
4-Nitrobenzoic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.2602    1.3143    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    0.2651   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -0.8281   -0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881    0.1749   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.9689   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.0550   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.0302    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -0.0508    0.2695 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5828   -1.1286   -0.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.0233    0.7021 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9477    1.1981    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    1.2379    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6182   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.8324   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -1.9717   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    2.0471    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    2.1629    0.5469 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
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12  4  1  0
  3 13  1  0
  5 14  1  0
  6 15  1  0
 11 16  1  0
 12 17  1  0
M  CHG  2   8   1  10  -1
M  END
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PDB for HMDB0246532 (4-Nitrobenzoic acid)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    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 HMDB0246532 (4-Nitrobenzoic acid)

COMPND    HMDB0246532
HETATM    1  O1  UNL     1      -3.260   1.314   0.013  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.635   0.265  -0.260  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.360  -0.828  -0.699  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.188   0.175  -0.129  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.482  -0.969  -0.424  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.885  -1.055  -0.300  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.610   0.030   0.136  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.048  -0.051   0.269  1.00  0.00           N1+
HETATM    9  O3  UNL     1       3.583  -1.129  -0.024  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.777   1.023   0.702  1.00  0.00           O1-
HETATM   11  C6  UNL     1       0.948   1.198   0.444  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.418   1.238   0.305  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.410  -1.618  -0.054  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.063  -1.832  -0.771  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.401  -1.972  -0.542  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.528   2.047   0.787  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.963   2.163   0.547  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   13
CONECT    4    5    5   12
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12   12   16
CONECT   12   17
END
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SMILES for HMDB0246532 (4-Nitrobenzoic acid)

OC(=O)C1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0246532 (4-Nitrobenzoic acid)

InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Carboxy-4-nitrobenzeneChEBI
4-Nitrodracylic acidChEBI
Nitrodracylic acidChEBI
p-Nitrobenzenecarboxylic acidChEBI
p-Nitrobenzoic acidChEBI
p-Nitrodracylic acidChEBI
4-NitrodracylateGenerator
NitrodracylateGenerator
p-NitrobenzenecarboxylateGenerator
p-NitrobenzoateGenerator
p-NitrodracylateGenerator
4-NitrobenzoateGenerator
4-Nitrobenzoic acid, sodium saltMeSH
Para-nitrobenzoic acidMeSH
4-Nitrobenzoic acid, silver saltMeSH
Chemical FormulaC7H5NO4
Average Molecular Weight167.1189
Monoisotopic Molecular Weight167.021857653
IUPAC Name4-nitrobenzoic acid
Traditional NameP-nitrobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChI KeyOTLNPYWUJOZPPA-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 ID5882
KEGG Compound IDC18625
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Nitrobenzoic_acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID262350
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1205591
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 ]