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Showing metabocard for 1,2-Difluoro-3,4-dinitrobenzene (HMDB0246222)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:15:28 UTC
Update Date2021-09-26 22:55:08 UTC
HMDB IDHMDB0246222
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Difluoro-3,4-dinitrobenzene
Description1,2-difluoro-3,4-dinitrobenzene 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 1,2-difluoro-3,4-dinitrobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-difluoro-3,4-dinitrobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Difluoro-3,4-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 HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)


  Mrv1652309112101152D          

 14 14  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 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
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3D MOL for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

HMDB0246222
     RDKit          3D
1,2-Difluoro-3,4-dinitrobenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1748    2.0026   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.8540    0.3516 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7998    2.8430    1.2727 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2684    0.7727    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.1010    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.1324    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.1693   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.1265   -0.4297 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.4489   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.7350   -0.6213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.5023   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9543   -0.2003 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2177   -2.1379   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -0.1570    0.1476 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4050    2.1179    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.4076    0.1395 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
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  5 15  1  0
  6 16  1  0
M  CHG  4   2   1   3  -1  12   1  14  -1
M  END
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3D SDF for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)


  Mrv1652309112101152D          

 14 14  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 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0246222

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H2F2N2O4/c7-3-1-2-4(9(11)12)6(5(3)8)10(13)14/h1-2H

> <INCHI_KEY>
JXSSPZOCHGZWJP-UHFFFAOYSA-N

> <FORMULA>
C6H2F2N2O4

> <MOLECULAR_WEIGHT>
204.089

> <EXACT_MASS>
203.998262878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.787138398496058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-difluoro-3,4-dinitrobenzene

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
2.1386180673333333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.566977896793208

> <JCHEM_PKA_STRONGEST_BASIC>
-9.655275017660124

> <JCHEM_POLAR_SURFACE_AREA>
86.28

> <JCHEM_REFRACTIVITY>
39.131800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-difluoro-3,4-dinitrobenzene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

HMDB0246222
     RDKit          3D
1,2-Difluoro-3,4-dinitrobenzene
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.1748    2.0026   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    1.8540    0.3516 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7998    2.8430    1.2727 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.2684    0.7727    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    1.1010    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.1324    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.1693   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517   -2.1265   -0.4297 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -1.4489   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.7350   -0.6213 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.5023   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.9543   -0.2003 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2177   -2.1379   -0.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537   -0.1570    0.1476 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4050    2.1179    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    0.4076    0.1395 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
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  5 15  1  0
  6 16  1  0
M  CHG  4   2   1   3  -1  12   1  14  -1
M  END
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PDB for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O-1
HETATM   13  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

COMPND    HMDB0246222
HETATM    1  O1  UNL     1      -2.175   2.003  -0.271  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.142   1.854   0.352  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -0.800   2.843   1.273  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.268   0.773   0.143  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.088   1.101   0.245  1.00  0.00           C  
HETATM    6  C3  UNL     1       2.033   0.132   0.054  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.685  -1.169  -0.239  1.00  0.00           C  
HETATM    8  F1  UNL     1       2.652  -2.126  -0.430  1.00  0.00           F  
HETATM    9  C5  UNL     1       0.358  -1.449  -0.328  1.00  0.00           C  
HETATM   10  F2  UNL     1       0.011  -2.735  -0.621  1.00  0.00           F  
HETATM   11  C6  UNL     1      -0.663  -0.502  -0.141  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.001  -0.954  -0.200  1.00  0.00           N1+
HETATM   13  O3  UNL     1      -2.218  -2.138  -0.594  1.00  0.00           O  
HETATM   14  O4  UNL     1      -3.054  -0.157   0.148  1.00  0.00           O1-
HETATM   15  H1  UNL     1       1.405   2.118   0.471  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.086   0.408   0.139  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   11
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   12
CONECT   12   13   13   14
END
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SMILES for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

[O-][N+](=O)C1=C(C(F)=C(F)C=C1)[N+]([O-])=O
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INCHI for HMDB0246222 (1,2-Difluoro-3,4-dinitrobenzene)

InChI=1S/C6H2F2N2O4/c7-3-1-2-4(9(11)12)6(5(3)8)10(13)14/h1-2H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H2F2N2O4
Average Molecular Weight204.089
Monoisotopic Molecular Weight203.998262878
IUPAC Name1,2-difluoro-3,4-dinitrobenzene
Traditional Name1,2-difluoro-3,4-dinitrobenzene
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=C(C(F)=C(F)C=C1)[N+]([O-])=O
InChI Identifier
InChI=1S/C6H2F2N2O4/c7-3-1-2-4(9(11)12)6(5(3)8)10(13)14/h1-2H
InChI KeyJXSSPZOCHGZWJP-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
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic salt
  • Organic cation
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP1.56ALOGPS
logP2.14ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)19.57ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.13 m³·mol⁻¹ChemAxon
Polarizability13.79 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]+131.53730932474
DeepCCS[M-H]-128.96730932474
DeepCCS[M-2H]-164.19930932474
DeepCCS[M+Na]+139.62130932474
AllCCS[M+H]+138.032859911
AllCCS[M+H-H2O]+133.932859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-126.332859911
AllCCS[M+Na-2H]-126.332859911
AllCCS[M+HCOO]-126.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Difluoro-3,4-dinitrobenzene[O-][N+](=O)C1=C(C(F)=C(F)C=C1)[N+]([O-])=O1688.2Standard polar33892256
1,2-Difluoro-3,4-dinitrobenzene[O-][N+](=O)C1=C(C(F)=C(F)C=C1)[N+]([O-])=O1311.1Standard non polar33892256
1,2-Difluoro-3,4-dinitrobenzene[O-][N+](=O)C1=C(C(F)=C(F)C=C1)[N+]([O-])=O1389.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Difluoro-3,4-dinitrobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-4490000000-8157a3a728c689f2807e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Difluoro-3,4-dinitrobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID10629343
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21882174
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 ]