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Showing metabocard for Nitrosobenzene (HMDB0255658)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:27:42 UTC
Update Date2021-09-26 23:10:40 UTC
HMDB IDHMDB0255658
Secondary Accession NumbersNone
Metabolite Identification
Common NameNitrosobenzene
Descriptionnitrosobenzene, also known as NOB, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. nitrosobenzene 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 nitrosobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrosobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrosobenzene 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 HMDB0255658 (Nitrosobenzene)


  Mrv0541 05041408162D          

  8  8  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
  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  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
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3D MOL for HMDB0255658 (Nitrosobenzene)

HMDB0255658
     RDKit          3D
Nitrosobenzene
 13 13  0  0  0  0  0  0  0  0999 V2000
    3.2333   -0.3850    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.2334   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.0846   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.1606   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.2662    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.1538    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.0895    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.1839   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    2.0368   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    2.2634    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.2650    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.0024    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -2.1670   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0255658 (Nitrosobenzene)


  Mrv0541 05041408162D          

  8  8  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
  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  6  1  0  0  0  0
  8  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255658

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
NLRKCXQQSUWLCH-UHFFFAOYSA-N

> <FORMULA>
C6H5NO

> <MOLECULAR_WEIGHT>
107.11

> <EXACT_MASS>
107.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.383162067455347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosobenzene

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
2.0509538796666664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6108816534649015

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
31.6314

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255658 (Nitrosobenzene)

HMDB0255658
     RDKit          3D
Nitrosobenzene
 13 13  0  0  0  0  0  0  0  0999 V2000
    3.2333   -0.3850    0.3408 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.2334   -0.6247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.0846   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.1606   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    1.2662    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.1538    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -1.0895    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -1.1839   -0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220    2.0368   -0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    2.2634    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.2650    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084   -2.0024    0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -2.1670   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0255658 (Nitrosobenzene)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   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                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0255658 (Nitrosobenzene)

COMPND    HMDB0255658
HETATM    1  O1  UNL     1       3.233  -0.385   0.341  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.458  -0.233  -0.625  1.00  0.00           N  
HETATM    3  C1  UNL     1       1.072  -0.085  -0.321  1.00  0.00           C  
HETATM    4  C2  UNL     1       0.493   1.161  -0.144  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.853   1.266   0.149  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.671   0.154   0.277  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.099  -1.090   0.102  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.247  -1.184  -0.190  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.122   2.037  -0.243  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.293   2.263   0.285  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.718   0.265   0.507  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.708  -2.002   0.195  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.717  -2.167  -0.333  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
CONECT    7    8    8   12
CONECT    8   13
END
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SMILES for HMDB0255658 (Nitrosobenzene)

O=NC1=CC=CC=C1
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INCHI for HMDB0255658 (Nitrosobenzene)

InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
NOBChEBI
Nitrosobenzene, 14C-labeledMeSH
Chemical FormulaC6H5NO
Average Molecular Weight107.11
Monoisotopic Molecular Weight107.037113787
IUPAC Namenitrosobenzene
Traditional Namenitrosobenzene
CAS Registry NumberNot Available
SMILES
O=NC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
InChI KeyNLRKCXQQSUWLCH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic nitroso compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • C-nitroso compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen 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
logP1.41ALOGPS
logP2.05ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)1.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.63 m³·mol⁻¹ChemAxon
Polarizability10.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.76830932474
DeepCCS[M-H]-119.10530932474
DeepCCS[M-2H]-155.56330932474
DeepCCS[M+Na]+130.36730932474
AllCCS[M+H]+121.132859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+125.732859911
AllCCS[M+Na]+127.132859911
AllCCS[M-H]-116.032859911
AllCCS[M+Na-2H]-118.432859911
AllCCS[M+HCOO]-121.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NitrosobenzeneO=NC1=CC=CC=C11583.0Standard polar33892256
NitrosobenzeneO=NC1=CC=CC=C11089.5Standard non polar33892256
NitrosobenzeneO=NC1=CC=CC=C11008.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9300000000-3b018c80c83ecfd9b12a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nitrosobenzene 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 - Nitrosobenzene 10V, Positive-QTOFsplash10-0a4i-0900000000-5d332e2066e7132beeaa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosobenzene 20V, Positive-QTOFsplash10-0a4i-0900000000-ed120000bd92b3e7ab612019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosobenzene 40V, Positive-QTOFsplash10-0a4i-9800000000-21950b28b0f99e1e5df72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosobenzene 10V, Negative-QTOFsplash10-0a4i-0900000000-f4189f7dc273677e92c92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosobenzene 20V, Negative-QTOFsplash10-0a4i-0900000000-7c158fe030ec20fe6b642019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nitrosobenzene 40V, Negative-QTOFsplash10-0a4i-3900000000-0a255a3e6f331c8870432019-02-23Wishart 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 ID10989
KEGG Compound IDC06876
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitrosobenzene
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID27986
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 ]