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Showing metabocard for Dinitolmide (HMDB0032558)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:29 UTC
Update Date2022-03-07 02:53:23 UTC
HMDB IDHMDB0032558
Secondary Accession Numbers
  • HMDB32558
Metabolite Identification
Common NameDinitolmide
DescriptionDinitolmide, also known as D.O.T. or coccidine, belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups. Based on a literature review very few articles have been published on Dinitolmide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032558 (Dinitolmide)

  Mrv0541 02241219592D          

 16 16  0  0  0  0            999 V2000
    2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
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3D MOL for HMDB0032558 (Dinitolmide)

HMDB0032558
     RDKit          3D
Dinitolmide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0464    0.6218    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.3385    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.9311    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.0929    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.0502    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -3.2361    0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.1361   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.1094   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.3611   -0.5908 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3071    0.5511   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6702   -0.5832 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5905    1.1565   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4130   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.7352   -0.1244 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3756    3.0069   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    3.7522    0.3150 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4358   -0.0700    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.6178    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.6688   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.6893   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -2.3770    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -2.1593   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.0209   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 12 23  1  0
M  CHG  4   9   1  11  -1  14   1  16  -1
M  END
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3D SDF for HMDB0032558 (Dinitolmide)

  Mrv0541 02241219592D          

 16 16  0  0  0  0            999 V2000
    2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.8558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032558

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

> <INCHI_KEY>
ZEFNOZRLAWVAQF-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O5

> <MOLECULAR_WEIGHT>
225.1583

> <EXACT_MASS>
225.038570349

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.099996012594502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2172758783333335

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.805035207717161

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2284447022712701

> <JCHEM_POLAR_SURFACE_AREA>
134.73000000000002

> <JCHEM_REFRACTIVITY>
54.827

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3,5-dinitrobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0032558 (Dinitolmide)

HMDB0032558
     RDKit          3D
Dinitolmide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.0464    0.6218    0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.3385    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.9311    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.0929    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831   -2.0502    0.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -3.2361    0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -1.1361   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1086   -0.1094   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.3611   -0.5908 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3071    0.5511   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.6702   -0.5832 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5905    1.1565   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    1.4130   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2535    2.7352   -0.1244 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3756    3.0069   -0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    3.7522    0.3150 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.4358   -0.0700    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.6178    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7287    0.6688   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.6893   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -2.3770    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -2.1593   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.0209   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  2  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
 12 23  1  0
M  CHG  4   9   1  11  -1  14   1  16  -1
M  END
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PDB for HMDB0032558 (Dinitolmide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       4.003  -1.154   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -2.617  -3.464   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -2.617  -1.924   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -4.003  -1.154   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.385   3.464   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       0.001   2.694   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.231   3.464   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       2.617  -3.464   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.617  -1.924   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.385  -1.154   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.001  -1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.385  -1.154   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.385   0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   1.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.385   0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.617   1.154   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    3                                                            
CONECT    3    2    4   12                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7   14                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    1    8   10                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0032558 (Dinitolmide)

COMPND    HMDB0032558
HETATM    1  C1  UNL     1      -2.046   0.622   0.429  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.638   0.338   0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.145  -0.931   0.105  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.985  -2.093   0.267  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.383  -2.050   0.263  1.00  0.00           N  
HETATM    6  O1  UNL     1      -0.412  -3.236   0.419  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.234  -1.136  -0.132  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.109  -0.109  -0.356  1.00  0.00           C  
HETATM    9  N2  UNL     1       3.500  -0.361  -0.591  1.00  0.00           N1+
HETATM   10  O2  UNL     1       4.307   0.551  -0.792  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.907  -1.670  -0.583  1.00  0.00           O1-
HETATM   12  C7  UNL     1       1.590   1.156  -0.342  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.228   1.413  -0.110  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.253   2.735  -0.124  1.00  0.00           N1+
HETATM   15  O4  UNL     1      -1.376   3.007  -0.553  1.00  0.00           O  
HETATM   16  O5  UNL     1       0.554   3.752   0.315  1.00  0.00           O1-
HETATM   17  H1  UNL     1      -2.436  -0.070   1.223  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.033   1.618   1.001  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.729   0.669  -0.412  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.876  -1.689  -0.571  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.940  -2.377   1.074  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.607  -2.159  -0.136  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.216   2.021  -0.510  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   13
CONECT    3    4    7
CONECT    4    5    6    6
CONECT    5   20   21
CONECT    7    8    8   22
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   13   23
CONECT   13   14
CONECT   14   15   15   16
END
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SMILES for HMDB0032558 (Dinitolmide)

CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O
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INCHI for HMDB0032558 (Dinitolmide)

InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H7N3O5
Average Molecular Weight225.1583
Monoisotopic Molecular Weight225.038570349
IUPAC Name2-methyl-3,5-dinitrobenzamide
Traditional Name2-methyl-3,5-dinitrobenzamide
CAS Registry Number148-01-6
SMILES
CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O
InChI Identifier
InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
InChI KeyZEFNOZRLAWVAQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentDinitrotoluenes
Alternative Parents
Substituents
  • Dinitrotoluene
  • Benzamide
  • Benzoic acid or derivatives
  • Nitrobenzene
  • O-toluamide
  • Toluamide
  • 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
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point181 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available143.675http://allccs.zhulab.cn/database/detail?ID=AllCCS00000887
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11480
Phenol Explorer Compound IDNot Available
FooDB IDFDB010490
KNApSAcK IDNot Available
Chemspider ID2982
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDinitolmide
METLIN IDNot Available
PubChem Compound3092
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .