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Showing metabocard for 1-Chloro-4-nitrobenzene (HMDB0246397)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:25:13 UTC
Update Date2021-09-26 22:55:27 UTC
HMDB IDHMDB0246397
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Chloro-4-nitrobenzene
Description1-chloro-4-nitrobenzene 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 1-chloro-4-nitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-chloro-4-nitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Chloro-4-nitrobenzene 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 HMDB0246397 (1-Chloro-4-nitrobenzene)


  Mrv1572004191602312D          

 10 10  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 Cl  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
  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  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246397 (1-Chloro-4-nitrobenzene)

HMDB0246397
     RDKit          3D
1-Chloro-4-nitrobenzene
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0318   -0.7898   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.1842   -0.1106 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9695    1.3605    0.1839 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9571    0.0844   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.1109   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.2223   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1640    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.3474    0.1516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    1.0162    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.1415    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -1.9494   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -2.1615   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.8632    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    2.0953    0.5607 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  9 13  1  0
 10 14  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0246397 (1-Chloro-4-nitrobenzene)


  Mrv1572004191602312D          

 10 10  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 Cl  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
  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  8  2  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246397

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H

> <INCHI_KEY>
CZGCEKJOLUNIFY-UHFFFAOYSA-N

> <FORMULA>
C6H4ClNO2

> <MOLECULAR_WEIGHT>
157.55

> <EXACT_MASS>
156.9930561

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.475850997814547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-nitrobenzene

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.5172746816666667

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
38.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-chloronitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246397 (1-Chloro-4-nitrobenzene)

HMDB0246397
     RDKit          3D
1-Chloro-4-nitrobenzene
 14 14  0  0  0  0  0  0  0  0999 V2000
    3.0318   -0.7898   -0.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.1842   -0.1106 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.9695    1.3605    0.1839 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.9571    0.0844   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -1.1109   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.2223   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -0.1640    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.3474    0.1516 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2342    1.0162    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1358    1.1415    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9222   -1.9494   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -2.1615   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    1.8632    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5825    2.0953    0.5607 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
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  9 13  1  0
 10 14  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0246397 (1-Chloro-4-nitrobenzene)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   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                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0246397 (1-Chloro-4-nitrobenzene)

COMPND    HMDB0246397
HETATM    1  O1  UNL     1       3.032  -0.790  -0.437  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.350   0.184  -0.111  1.00  0.00           N1+
HETATM    3  O2  UNL     1       2.970   1.361   0.184  1.00  0.00           O1-
HETATM    4  C1  UNL     1       0.957   0.084  -0.042  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.300  -1.111  -0.340  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.070  -1.222  -0.276  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.878  -0.164   0.084  1.00  0.00           C  
HETATM    8 CL1  UNL     1      -3.614  -0.347   0.152  1.00  0.00          CL  
HETATM    9  C5  UNL     1      -1.234   1.016   0.377  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.136   1.142   0.318  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.922  -1.949  -0.623  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.580  -2.162  -0.510  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.873   1.863   0.665  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.583   2.095   0.561  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    9   10   10   13
CONECT   10   14
END
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SMILES for HMDB0246397 (1-Chloro-4-nitrobenzene)

ClC1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0246397 (1-Chloro-4-nitrobenzene)

InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-ChloronitrobenzeneMeSH
PNCBMeSH
P-ChloronitrobenzeneMeSH
P-NitrochlorobenzeneMeSH
Chemical FormulaC6H4ClNO2
Average Molecular Weight157.55
Monoisotopic Molecular Weight156.9930561
IUPAC Name1-chloro-4-nitrobenzene
Traditional Namep-chloronitrobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
InChI KeyCZGCEKJOLUNIFY-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
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • C-nitro compound
  • Organic 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
  • Organochloride
  • Organohalogen compound
  • Organonitrogen 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
PropertyValueSource
logP2.56ALOGPS
logP2.52ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.19 m³·mol⁻¹ChemAxon
Polarizability13.48 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]+127.92130932474
DeepCCS[M-H]-124.19730932474
DeepCCS[M-2H]-161.23130932474
DeepCCS[M+Na]+136.54930932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-121.332859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-124.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Chloro-4-nitrobenzeneClC1=CC=C(C=C1)N(=O)=O1922.3Standard polar33892256
1-Chloro-4-nitrobenzeneClC1=CC=C(C=C1)N(=O)=O1173.3Standard non polar33892256
1-Chloro-4-nitrobenzeneClC1=CC=C(C=C1)N(=O)=O1247.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Chloro-4-nitrobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9600000000-eb6fb68666f672de25052021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Chloro-4-nitrobenzene 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 - 1-Chloro-4-nitrobenzene 10V, Positive-QTOFsplash10-0a4i-0900000000-54b3e08036543e5208a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chloro-4-nitrobenzene 20V, Positive-QTOFsplash10-0002-0900000000-1e1a202c03193081b8e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chloro-4-nitrobenzene 40V, Positive-QTOFsplash10-000t-1900000000-50e14816a786353223692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chloro-4-nitrobenzene 10V, Negative-QTOFsplash10-0a4i-0900000000-c4c0e351fcdf403ac2162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chloro-4-nitrobenzene 20V, Negative-QTOFsplash10-0a4i-0900000000-614f2c5943a18e9377412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Chloro-4-nitrobenzene 40V, Negative-QTOFsplash10-0a6s-2900000000-eb281a529828fabf8e882016-08-03Wishart 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 ID21106020
KEGG Compound IDC14456
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]