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Showing metabocard for 1-Fluoro-2,4-dinitrobenzene (HMDB0245460)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:36 UTC
Update Date2021-09-26 22:53:56 UTC
HMDB IDHMDB0245460
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Fluoro-2,4-dinitrobenzene
Description1-Fluoro-2,4-dinitrobenzene, also known as 2,4-dinitrobenzene fluoride or 2,4-dinitrofluorobenzene, 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-Fluoro-2,4-dinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-fluoro-2,4-dinitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Fluoro-2,4-dinitrobenzene 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 HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

  Mrv1572004221603322D          

 13 13  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    2.0625    0.0000 F   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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -1.4289    0.8250    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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
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3D MOL for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

HMDB0245460
     RDKit          3D
1-Fluoro-2,4-dinitrobenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5495    0.3207   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.4341   -0.4544 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7737   -1.7734   -0.6491 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2450    0.0189   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.3584    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.7769    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.8741    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.3331    0.5600 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.4572    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -1.3792    0.1588 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3484   -1.1507   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -2.6544    0.6209 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1742   -0.8572   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.0858   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    2.8436    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.9054   -0.3017 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  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13  4  1  0
  5 14  1  0
  6 15  1  0
 13 16  1  0
M  CHG  4   2   1   3  -1  10   1  12  -1
M  END
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3D SDF for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

  Mrv1572004221603322D          

 13 13  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    2.0625    0.0000 F   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
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
   -1.4289    0.8250    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  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245460

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H

> <INCHI_KEY>
LOTKRQAVGJMPNV-UHFFFAOYSA-N

> <FORMULA>
C6H3FN2O4

> <MOLECULAR_WEIGHT>
186.098

> <EXACT_MASS>
186.007684748

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.690817358535869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-fluoro-2,4-dinitrobenzene

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.995916131

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.93945429095171

> <JCHEM_POLAR_SURFACE_AREA>
91.63999999999999

> <JCHEM_REFRACTIVITY>
40.9238

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinitrofluorobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

HMDB0245460
     RDKit          3D
1-Fluoro-2,4-dinitrobenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -3.5495    0.3207   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672   -0.4341   -0.4544 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.7737   -1.7734   -0.6491 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2450    0.0189   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643    1.3584    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.7769    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.8741    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.3331    0.5600 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -0.4572    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -1.3792    0.1588 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3484   -1.1507   -0.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -2.6544    0.6209 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.1742   -0.8572   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    2.0858   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    2.8436    0.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -1.9054   -0.3017 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  1  0
 10 11  2  0
 10 12  1  0
  9 13  2  0
 13  4  1  0
  5 14  1  0
  6 15  1  0
 13 16  1  0
M  CHG  4   2   1   3  -1  10   1  12  -1
M  END
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PDB for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-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  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+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  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    8                                                  
CONECT    5    2    6    7                                                  
CONECT    6    3    5    9                                                  
CONECT    7    5                                                            
CONECT    8    4   10   11                                                  
CONECT    9    6   12   13                                                  
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

COMPND    HMDB0245460
HETATM    1  O1  UNL     1      -3.549   0.321  -0.513  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.567  -0.434  -0.454  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.774  -1.773  -0.649  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.245   0.019  -0.197  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.964   1.358   0.010  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.330   1.777   0.259  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.389   0.874   0.311  1.00  0.00           C  
HETATM    8  F1  UNL     1       2.651   1.333   0.560  1.00  0.00           F  
HETATM    9  C5  UNL     1       1.114  -0.457   0.106  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.188  -1.379   0.159  1.00  0.00           N1+
HETATM   11  O3  UNL     1       3.348  -1.151  -0.166  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.894  -2.654   0.621  1.00  0.00           O1-
HETATM   13  C6  UNL     1      -0.174  -0.857  -0.140  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.776   2.086  -0.026  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.534   2.844   0.421  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.398  -1.905  -0.302  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   13   13
CONECT   10   11   11   12
CONECT   13   16
END
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SMILES for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

FC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
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INCHI for HMDB0245460 (1-Fluoro-2,4-dinitrobenzene)

InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2,4-FluorodinitrobenzeneChEBI
2,4-Dinitro-1-fluorobenzeneChEBI
2,4-Dinitrobenzene fluorideChEBI
2,4-DinitrobenzenefluorideChEBI
2,4-DinitrofluorobenzeneChEBI
2,4-Dinitrophenyl fluorideChEBI
2,4-DNFBChEBI
DFBChEBI
DinitrofluorobenzeneChEBI
DNFBChEBI
FDNBChEBI
Fluoro-2,4-dinitrobenzeneChEBI
FluorodinitrobenzeneChEBI
1 Fluoro 2,4 dinitrobenzeneHMDB
1-Fluoro-2,4-dinitrobenzeneMeSH
Chemical FormulaC6H3FN2O4
Average Molecular Weight186.098
Monoisotopic Molecular Weight186.007684748
IUPAC Name1-fluoro-2,4-dinitrobenzene
Traditional Namedinitrofluorobenzene
CAS Registry NumberNot Available
SMILES
FC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
InChI Identifier
InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChI KeyLOTKRQAVGJMPNV-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
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • 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
  • Organofluoride
  • 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
Predicted Chromatographic Properties
Spectra
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 ID21106037
KEGG Compound IDNot Available
BioCyc IDCPD-8983
BiGG IDNot Available
Wikipedia Link1-Fluoro-2,4-dinitrobenzene
METLIN IDNot Available
PubChem Compound6264
PDB IDNot Available
ChEBI ID53049
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 ]