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Showing metabocard for 2,3-Dinitrobenzamide (HMDB0245406)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:28:44 UTC
Update Date2021-09-26 22:53:52 UTC
HMDB IDHMDB0245406
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3-Dinitrobenzamide
Description2,3-Dinitrobenzamide 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 2,3-Dinitrobenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dinitrobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dinitrobenzamide 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 HMDB0245406 (2,3-Dinitrobenzamide)

  Mrv1652309112100292D          

 15 15  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
    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
    1.4289    0.8250    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    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 C   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
   -1.4289    0.0000    0.0000 N   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
  5  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
  3 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
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3D MOL for HMDB0245406 (2,3-Dinitrobenzamide)

HMDB0245406
     RDKit          3D
2,3-Dinitrobenzamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2883   -0.2287    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.7541   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.9476   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.0214    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.3676    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    2.1426    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.5607    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.2276    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.4121   -0.2038 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9251   -0.0649    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.4719   -1.0622 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4752   -0.5446   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.9097   -0.5451 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8918   -2.7867    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -2.3095   -1.8488 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4922    0.7965    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.8695    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.8201    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    3.1979    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.1648    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  CHG  4   9   1  11  -1  13   1  15  -1
M  END
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3D SDF for HMDB0245406 (2,3-Dinitrobenzamide)

  Mrv1652309112100292D          

 15 15  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
    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
    1.4289    0.8250    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    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 C   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
   -1.4289    0.0000    0.0000 N   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
  5  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
  3 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>
HMDB0245406

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N3O5/c8-7(11)4-2-1-3-5(9(12)13)6(4)10(14)15/h1-3H,(H2,8,11)

> <INCHI_KEY>
KIMCGLHTSSZPNS-UHFFFAOYSA-N

> <FORMULA>
C7H5N3O5

> <MOLECULAR_WEIGHT>
211.133

> <EXACT_MASS>
211.022920273

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.105183300899682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dinitrobenzamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.703854489

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.979515714322579

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1835118916718073

> <JCHEM_POLAR_SURFACE_AREA>
129.37

> <JCHEM_REFRACTIVITY>
47.77740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dinitrobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245406 (2,3-Dinitrobenzamide)

HMDB0245406
     RDKit          3D
2,3-Dinitrobenzamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.2883   -0.2287    0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.7541   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -1.9476   -0.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.0214    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    1.3676    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    2.1426    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    1.5607    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.2276    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.4121   -0.2038 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.9251   -0.0649    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -1.4719   -1.0622 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4752   -0.5446   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.9097   -0.5451 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.8918   -2.7867    0.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -2.3095   -1.8488 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.4922    0.7965    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042   -0.8695    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    1.8201    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530    3.1979    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    2.1648    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
M  CHG  4   9   1  11  -1  13   1  15  -1
M  END
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PDB for HMDB0245406 (2,3-Dinitrobenzamide)

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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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       0.000   1.540   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       2.667   1.540   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   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  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    3   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0245406 (2,3-Dinitrobenzamide)

COMPND    HMDB0245406
HETATM    1  N1  UNL     1       3.288  -0.229   0.101  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.997  -0.754  -0.120  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.878  -1.948  -0.463  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.767   0.021   0.030  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.813   1.368   0.395  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.302   2.143   0.567  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.544   1.561   0.368  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.621   0.228   0.005  1.00  0.00           C  
HETATM    9  N2  UNL     1      -2.879  -0.412  -0.204  1.00  0.00           N1+
HETATM   10  O2  UNL     1      -3.925  -0.065   0.352  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.952  -1.472  -1.062  1.00  0.00           O1-
HETATM   12  C7  UNL     1      -0.475  -0.545  -0.165  1.00  0.00           C  
HETATM   13  N3  UNL     1      -0.562  -1.910  -0.545  1.00  0.00           N1+
HETATM   14  O4  UNL     1      -0.892  -2.787   0.309  1.00  0.00           O  
HETATM   15  O5  UNL     1      -0.290  -2.310  -1.849  1.00  0.00           O1-
HETATM   16  H1  UNL     1       3.492   0.797   0.245  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.104  -0.869   0.129  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.780   1.820   0.550  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.253   3.198   0.852  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.424   2.165   0.502  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   12   13
CONECT   13   14   14   15
END
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SMILES for HMDB0245406 (2,3-Dinitrobenzamide)

NC(=O)C1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O
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INCHI for HMDB0245406 (2,3-Dinitrobenzamide)

InChI=1S/C7H5N3O5/c8-7(11)4-2-1-3-5(9(12)13)6(4)10(14)15/h1-3H,(H2,8,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3-Dinitrobenzene-1-carboximidateHMDB
Chemical FormulaC7H5N3O5
Average Molecular Weight211.133
Monoisotopic Molecular Weight211.022920273
IUPAC Name2,3-dinitrobenzamide
Traditional Name2,3-dinitrobenzamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C(C(=CC=C1)[N+]([O-])=O)[N+]([O-])=O
InChI Identifier
InChI=1S/C7H5N3O5/c8-7(11)4-2-1-3-5(9(12)13)6(4)10(14)15/h1-3H,(H2,8,11)
InChI KeyKIMCGLHTSSZPNS-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
  • Benzamide
  • Benzoic acid or derivatives
  • Nitrobenzene
  • Nitroaromatic compound
  • Benzoyl
  • Carboxamide group
  • C-nitro compound
  • Primary carboxylic acid amide
  • Organic nitro compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organic zwitterion
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 - 2,3-Dinitrobenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ow-9220000000-d6847ea3530d21c6520e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3-Dinitrobenzamide 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 ID527462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound606817
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 ]