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Showing metabocard for Para-Nitrophenyl (HMDB0245652)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:42:35 UTC
Update Date2021-09-26 22:54:14 UTC
HMDB IDHMDB0245652
Secondary Accession NumbersNone
Metabolite Identification
Common NamePara-Nitrophenyl
DescriptionPara-Nitrophenyl belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review very few articles have been published on Para-Nitrophenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Para-nitrophenyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Para-Nitrophenyl 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 HMDB0245652 (Para-Nitrophenyl)


  Mrv1652306031608402D          

  9  9  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    2.0625    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  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  RAD  1   5   2
M  END
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3D MOL for HMDB0245652 (Para-Nitrophenyl)

HMDB0245652
     RDKit          3D
Para-Nitrophenyl
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5879    1.2610   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.6552    0.1330 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5623    0.3290    1.3261 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6147    0.2804   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.0724    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.5801   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -0.6881   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -1.4921   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.0671   -0.6170 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.2422    2.0623    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    1.2383   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -2.4437    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.7879   -0.4876 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  2  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
M  CHG  2   2   1   3  -1
M  RAD  1   9   2
M  END
Download

3D SDF for HMDB0245652 (Para-Nitrophenyl)


  Mrv1652306031608402D          

  9  9  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    2.0625    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  1  2  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  RAD  1   5   2
M  END
> <DATABASE_ID>
HMDB0245652

> <DATABASE_NAME>
hmdb

> <SMILES>
O=N(=O)C1=CC=C=C[CH]1

> <INCHI_IDENTIFIER>
InChI=1S/C6H4NO2/c8-7(9)6-4-2-1-3-5-6/h2-5H

> <INCHI_KEY>
ZHCAAFJSYLFLPX-UHFFFAOYSA-N

> <FORMULA>
C6H4NO2

> <MOLECULAR_WEIGHT>
122.103

> <EXACT_MASS>
122.024203373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.75299771654605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-nitrocyclohexa-2,3,5-trien-1-yl

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.7355

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
34.5314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-nitrocyclohexa-2,3,5-trien-1-yl

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245652 (Para-Nitrophenyl)

HMDB0245652
     RDKit          3D
Para-Nitrophenyl
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5879    1.2610   -0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643    0.6552    0.1330 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5623    0.3290    1.3261 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6147    0.2804   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.0724    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.5801   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885   -0.6881   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931   -1.4921   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -1.0671   -0.6170 C   0  0  0  0  0  3  0  0  0  0  0  0
    0.2422    2.0623    0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    1.2383   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -2.4437    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.7879   -0.4876 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  2  0
  8  9  1  0
  9  4  1  0
  5 10  1  0
  6 11  1  0
  8 12  1  0
  9 13  1  0
M  CHG  2   2   1   3  -1
M  RAD  1   9   2
M  END
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PDB for HMDB0245652 (Para-Nitrophenyl)

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       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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  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                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245652 (Para-Nitrophenyl)

COMPND    HMDB0245652
HETATM    1  O1  UNL     1      -2.588   1.261  -0.737  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.964   0.655   0.133  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.562   0.329   1.326  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.615   0.280  -0.076  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.431   1.072   0.182  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.779   0.580  -0.072  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.988  -0.688  -0.272  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.993  -1.492  -0.146  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.324  -1.067  -0.617  1.00  0.00           C  
HETATM   10  H1  UNL     1       0.242   2.062   0.575  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.618   1.238  -0.101  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.132  -2.444   0.293  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.130  -1.788  -0.488  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7    8    8
CONECT    8    9   12
CONECT    9   13
END
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SMILES for HMDB0245652 (Para-Nitrophenyl)

O=N(=O)C1=CC=C=C[CH]1
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INCHI for HMDB0245652 (Para-Nitrophenyl)

InChI=1S/C6H4NO2/c8-7(9)6-4-2-1-3-5-6/h2-5H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-NitrophenylHMDB
Para-nitrophenylMeSH
Chemical FormulaC6H4NO2
Average Molecular Weight122.103
Monoisotopic Molecular Weight122.024203373
IUPAC Name6-nitrocyclohexa-2,3,5-trien-1-yl
Traditional Name6-nitrocyclohexa-2,3,5-trien-1-yl
CAS Registry NumberNot Available
SMILES
O=N(=O)C1=CC=C=C[CH]1
InChI Identifier
InChI=1S/C6H4NO2/c8-7(9)6-4-2-1-3-5-6/h2-5H
InChI KeyZHCAAFJSYLFLPX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Organic nitro compound
  • C-nitro compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen 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
logP1.57ALOGPS
logP0.74ChemAxon
logS-1.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability10.75 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]+129.15530932474
DeepCCS[M-H]-126.96530932474
DeepCCS[M-2H]-162.70630932474
DeepCCS[M+Na]+137.34330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Para-NitrophenylO=N(=O)C1=CC=C=C[CH]11770.3Standard polar33892256
Para-NitrophenylO=N(=O)C1=CC=C=C[CH]11214.3Standard non polar33892256
Para-NitrophenylO=N(=O)C1=CC=C=C[CH]11198.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Para-Nitrophenyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fb9-9000000000-ea8d9aaddf846a3325ed2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Para-Nitrophenyl 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 - Para-Nitrophenyl 10V, Positive-QTOFsplash10-00di-0900000000-08547493e70843bbc9802019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Para-Nitrophenyl 20V, Positive-QTOFsplash10-00di-5900000000-61056415bdb8b521058a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Para-Nitrophenyl 40V, Positive-QTOFsplash10-0w29-9000000000-c2bfb1ce045e8b8d73482019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Para-Nitrophenyl 10V, Negative-QTOFsplash10-00di-0900000000-c07214ff4e06a420347a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Para-Nitrophenyl 20V, Negative-QTOFsplash10-00di-0900000000-ad9205d7eded3582b6d12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Para-Nitrophenyl 40V, Negative-QTOFsplash10-00di-2900000000-eafe48ad5ccb91b03c392019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID106496
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound119211
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 ]