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Showing metabocard for 2,4-Dichloro-6-nitrophenol (HMDB0245449)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:01 UTC
Update Date2021-09-26 22:53:55 UTC
HMDB IDHMDB0245449
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Dichloro-6-nitrophenol
Description2,4-Dichloro-6-nitrophenol, also known as 2,4-DC6np, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl 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 2,4-Dichloro-6-nitrophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-dichloro-6-nitrophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dichloro-6-nitrophenol 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 HMDB0245449 (2,4-Dichloro-6-nitrophenol)

  Mrv1652309112100312D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
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3D MOL for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

HMDB0245449
     RDKit          3D
2,4-Dichloro-6-nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8974   -0.8367   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.2485    0.0099 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1418   -2.3638    0.7849 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6680   -0.6176    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.3254    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.6795    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -1.5621    0.4679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.6876    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.4086   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    3.1431   -0.3861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    0.7588   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    1.4447   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.4104    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.1627    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.4385   -0.4836 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  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  5 13  1  0
  8 14  1  0
 12 15  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

  Mrv1652309112100312D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
HMDB0245449

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(Cl)C=C(Cl)C=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H

> <INCHI_KEY>
LYPMXMBQPXPNIQ-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl2NO3

> <MOLECULAR_WEIGHT>
207.99

> <EXACT_MASS>
206.9489984

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
16.56342899914372

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-6-nitrophenol

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8177540363333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.814137916112438

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9425039609909485

> <JCHEM_POLAR_SURFACE_AREA>
63.370000000000005

> <JCHEM_REFRACTIVITY>
43.969

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-6-nitrophenol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

HMDB0245449
     RDKit          3D
2,4-Dichloro-6-nitrophenol
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.8974   -0.8367   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418   -1.2485    0.0099 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.1418   -2.3638    0.7849 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6680   -0.6176    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -1.3254    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.6795    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -1.5621    0.4679 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.6876    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382    1.4086   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    3.1431   -0.3861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611    0.7588   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    1.4447   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -2.4104    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.1627    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    2.4385   -0.4836 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  1  0
  9 11  2  0
 11 12  1  0
 11  4  1  0
  5 13  1  0
  8 14  1  0
 12 15  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   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       1.334  -0.770   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   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 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   12 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

COMPND    HMDB0245449
HETATM    1  O1  UNL     1      -2.897  -0.837  -0.679  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.942  -1.249   0.010  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.142  -2.364   0.785  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.668  -0.618   0.026  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.506  -1.325   0.218  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.721  -0.680   0.227  1.00  0.00           C  
HETATM    7 CL1  UNL     1       3.210  -1.562   0.468  1.00  0.00          CL  
HETATM    8  C4  UNL     1       1.801   0.688   0.045  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.638   1.409  -0.148  1.00  0.00           C  
HETATM   10 CL2  UNL     1       0.654   3.143  -0.386  1.00  0.00          CL  
HETATM   11  C6  UNL     1      -0.561   0.759  -0.155  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.754   1.445  -0.346  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.461  -2.410   0.364  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.754   1.163   0.056  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.783   2.438  -0.484  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   11
CONECT    5    6   13
CONECT    6    7    8    8
CONECT    8    9   14
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   15
END
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SMILES for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

OC1=C(Cl)C=C(Cl)C=C1[N+]([O-])=O
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INCHI for HMDB0245449 (2,4-Dichloro-6-nitrophenol)

InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,4-DC6npHMDB
Chemical FormulaC6H3Cl2NO3
Average Molecular Weight207.99
Monoisotopic Molecular Weight206.9489984
IUPAC Name2,4-dichloro-6-nitrophenol
Traditional Name2,4-dichloro-6-nitrophenol
CAS Registry NumberNot Available
SMILES
OC1=C(Cl)C=C(Cl)C=C1[N+]([O-])=O
InChI Identifier
InChI=1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
InChI KeyLYPMXMBQPXPNIQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 1,3-dichlorobenzene
  • 4-halophenol
  • 2-halophenol
  • 4-chlorophenol
  • 2-chlorophenol
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • 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
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organochloride
  • Organopnictogen compound
  • Organohalogen 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloro-6-nitrophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3950000000-46de9b92db3a231960fb2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloro-6-nitrophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloro-6-nitrophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dichloro-6-nitrophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart 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 ID11378
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11871
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 ]