Hmdb loader

Showing metabocard for 3,5-Dinitrobenzoyl chloride (HMDB0246068)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:06:26 UTC
Update Date2021-09-26 22:54:55 UTC
HMDB IDHMDB0246068
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,5-Dinitrobenzoyl chloride
Description3,5-Dinitrobenzoyl chloride 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 3,5-Dinitrobenzoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dinitrobenzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dinitrobenzoyl chloride 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

  Mrv1652309112101062D          

 15 15  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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
Download

3D MOL for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

HMDB0246068
     RDKit          3D
3,5-Dinitrobenzoyl chloride
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9385    3.4929    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    2.8050    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    3.6048   -0.1513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.3508    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    0.6031   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.7885   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.5358   -0.6306 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2855   -2.7709   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -0.8671   -0.8635 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0978   -1.4013   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.6655    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.3145    0.4895 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4953   -2.5511    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.5977    0.7976 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1758    0.7332    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.0888   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.4879   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    1.3017    0.5666 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
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  5 16  1  0
 10 17  1  0
 15 18  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
Download

3D SDF for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

  Mrv1652309112101062D          

 15 15  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
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  5  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0246068

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H

> <INCHI_KEY>
NNOHXABAQAGKRZ-UHFFFAOYSA-N

> <FORMULA>
C7H3ClN2O5

> <MOLECULAR_WEIGHT>
230.56

> <EXACT_MASS>
229.9730489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.02736406267529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dinitrobenzoyl chloride

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.0441267476666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.701985876887353

> <JCHEM_PKA_STRONGEST_BASIC>
-9.044745701240274

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
49.813700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoyl chloride, 3,5-dinitro-

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

HMDB0246068
     RDKit          3D
3,5-Dinitrobenzoyl chloride
 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9385    3.4929    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709    2.8050    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    3.6048   -0.1513 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    1.3508    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415    0.6031   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153   -0.7885   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.5358   -0.6306 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2855   -2.7709   -0.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -0.8671   -0.8635 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0978   -1.4013   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.6655    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -1.3145    0.4895 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.4953   -2.5511    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547   -0.5977    0.7976 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1758    0.7332    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    1.0888   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1022   -2.4879   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    1.3017    0.5666 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
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  2  0
 15  4  1  0
  5 16  1  0
 10 17  1  0
 15 18  1  0
M  CHG  4   7   1   9  -1  12   1  14  -1
M  END
Download

PDB for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

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       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O-1
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15 Cl   UNK     0       5.335  -0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

COMPND    HMDB0246068
HETATM    1  O1  UNL     1       0.938   3.493   0.439  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.071   2.805   0.158  1.00  0.00           C  
HETATM    3 CL1  UNL     1      -1.603   3.605  -0.151  1.00  0.00          CL  
HETATM    4  C2  UNL     1      -0.029   1.351   0.077  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.141   0.603  -0.230  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.115  -0.789  -0.311  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.277  -1.536  -0.631  1.00  0.00           N1+
HETATM    8  O2  UNL     1      -2.286  -2.771  -0.710  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.446  -0.867  -0.864  1.00  0.00           O1-
HETATM   10  C5  UNL     1       0.098  -1.401  -0.065  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.211  -0.665   0.243  1.00  0.00           C  
HETATM   12  N2  UNL     1       2.433  -1.315   0.489  1.00  0.00           N1+
HETATM   13  O4  UNL     1       2.495  -2.551   0.427  1.00  0.00           O  
HETATM   14  O5  UNL     1       3.555  -0.598   0.798  1.00  0.00           O1-
HETATM   15  C7  UNL     1       1.176   0.733   0.322  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.107   1.089  -0.427  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.102  -2.488  -0.131  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.066   1.302   0.567  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT   10   11   17
CONECT   11   12   15   15
CONECT   12   13   13   14
CONECT   15   18
END
Download

SMILES for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

[O-][N+](=O)C1=CC(=CC(=C1)C(Cl)=O)[N+]([O-])=O
Download

INCHI for HMDB0246068 (3,5-Dinitrobenzoyl chloride)

InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H3ClN2O5
Average Molecular Weight230.56
Monoisotopic Molecular Weight229.9730489
IUPAC Name3,5-dinitrobenzoyl chloride
Traditional Namebenzoyl chloride, 3,5-dinitro-
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC(=CC(=C1)C(Cl)=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H3ClN2O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H
InChI KeyNNOHXABAQAGKRZ-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
  • Benzoic acid or derivatives
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • C-nitro compound
  • Organic nitro compound
  • Acyl chloride
  • Acyl halide
  • 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
  • Organonitrogen compound
  • Organohalogen compound
  • Organooxygen 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-2590000000-95cab79b38ec3ede726f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-Dinitrobenzoyl chloride 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 ID7154
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,5-Dinitrobenzoyl chloride
METLIN IDNot Available
PubChem Compound7432
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 ]