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Showing metabocard for 1,4-Dichloro-2-nitrobenzene (HMDB0245494)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:33:33 UTC
Update Date2021-09-26 22:53:59 UTC
HMDB IDHMDB0245494
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Dichloro-2-nitrobenzene
Description1,4-Dichloro-2-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 a significant number of articles have been published on 1,4-Dichloro-2-nitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-dichloro-2-nitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Dichloro-2-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 HMDB0245494 (1,4-Dichloro-2-nitrobenzene)


  Mrv1572004191604262D          

 11 11  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
    1.4289    0.8250    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
    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
    0.0000    0.8250    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)

HMDB0245494
     RDKit          3D
1,4-Dichloro-2-nitrobenzene
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.8681    0.3867    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.3354    0.4303 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8261   -1.4019   -0.1771 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8357   -0.1231    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1985   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -0.9949   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -2.3312   -0.6676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    0.3107   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.3921   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.1503    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.4782    0.4876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.2089   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.4550   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    2.4209   -0.0879 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  8 13  1  0
  9 14  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)


  Mrv1572004191604262D          

 11 11  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
    1.4289    0.8250    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
    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
    0.0000    0.8250    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   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
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245494

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H

> <INCHI_KEY>
RZKKOBGFCAHLCZ-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl2NO2

> <MOLECULAR_WEIGHT>
192.0

> <EXACT_MASS>
190.9540837

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
15.57594645984641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dichloro-2-nitrobenzene

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.121319358

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
45.82

> <JCHEM_REFRACTIVITY>
42.9923

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloronitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)

HMDB0245494
     RDKit          3D
1,4-Dichloro-2-nitrobenzene
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.8681    0.3867    1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121   -0.3354    0.4303 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.8261   -1.4019   -0.1771 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8357   -0.1231    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -1.1985   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -0.9949   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -2.3312   -0.6676 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    0.3107   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.3921   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3119    1.1503    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4366    2.4782    0.4876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4029   -2.2089   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.4550   -0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    2.4209   -0.0879 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  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  4  1  0
  5 12  1  0
  8 13  1  0
  9 14  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0245494 (1,4-Dichloro-2-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       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   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 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)

COMPND    HMDB0245494
HETATM    1  O1  UNL     1      -2.868   0.387   1.168  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.212  -0.335   0.430  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.826  -1.402  -0.177  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.836  -0.123   0.169  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.017  -1.199  -0.086  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.357  -0.995  -0.343  1.00  0.00           C  
HETATM    7 CL1  UNL     1       2.447  -2.331  -0.668  1.00  0.00          CL  
HETATM    8  C4  UNL     1       1.821   0.311  -0.339  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.016   1.392  -0.094  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.312   1.150   0.158  1.00  0.00           C  
HETATM   11 CL2  UNL     1      -1.437   2.478   0.488  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -0.403  -2.209  -0.076  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.870   0.455  -0.542  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.365   2.421  -0.088  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   12
CONECT    6    7    8    8
CONECT    8    9   13
CONECT    9   10   10   14
CONECT   10   11
END
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SMILES for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)

ClC1=CC(=C(Cl)C=C1)N(=O)=O
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INCHI for HMDB0245494 (1,4-Dichloro-2-nitrobenzene)

InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
25-DichloronitrobenzeneHMDB
2,5-DichloronitrobenzeneHMDB
Chemical FormulaC6H3Cl2NO2
Average Molecular Weight192.0
Monoisotopic Molecular Weight190.9540837
IUPAC Name1,4-dichloro-2-nitrobenzene
Traditional Name2,5-dichloronitrobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(=C(Cl)C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H3Cl2NO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
InChI KeyRZKKOBGFCAHLCZ-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
  • 1,4-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • 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
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP3.04ALOGPS
logP3.12ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area45.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.99 m³·mol⁻¹ChemAxon
Polarizability15.58 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]+133.47130932474
DeepCCS[M-H]-129.64430932474
DeepCCS[M-2H]-166.97430932474
DeepCCS[M+Na]+142.51330932474
AllCCS[M+H]+132.832859911
AllCCS[M+H-H2O]+128.532859911
AllCCS[M+NH4]+136.932859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-119.332859911
AllCCS[M+Na-2H]-120.332859911
AllCCS[M+HCOO]-121.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Dichloro-2-nitrobenzeneClC1=CC(=C(Cl)C=C1)N(=O)=O2090.1Standard polar33892256
1,4-Dichloro-2-nitrobenzeneClC1=CC(=C(Cl)C=C1)N(=O)=O1289.4Standard non polar33892256
1,4-Dichloro-2-nitrobenzeneClC1=CC(=C(Cl)C=C1)N(=O)=O1364.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dichloro-2-nitrobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-8900000000-1cc0cf8ff249250412222021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Dichloro-2-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 - 1,4-Dichloro-2-nitrobenzene 10V, Positive-QTOFsplash10-0006-0900000000-0d89165e507dab79bad32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dichloro-2-nitrobenzene 20V, Positive-QTOFsplash10-001i-0900000000-e1081e1fae7eda872a162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dichloro-2-nitrobenzene 40V, Positive-QTOFsplash10-01qc-1900000000-ddc7144f6b445fb8d3672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dichloro-2-nitrobenzene 10V, Negative-QTOFsplash10-000i-0900000000-b2be9423dc2e3d12c96b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dichloro-2-nitrobenzene 20V, Negative-QTOFsplash10-000i-0900000000-5fdf1baa1e6358c8a4c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Dichloro-2-nitrobenzene 40V, Negative-QTOFsplash10-03g0-1900000000-97a3f884095e0938a3662016-08-03Wishart 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 ID21111865
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,4-Dichloro-2-nitrobenzene
METLIN IDNot Available
PubChem Compound6977
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 ]