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Showing metabocard for 1,3-Dinitro-5-nitroso-1,3,5-triazinane (HMDB0253136)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:39 UTC
Update Date2021-09-26 23:06:09 UTC
HMDB IDHMDB0253136
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Dinitro-5-nitroso-1,3,5-triazinane
Description1,3-Dinitro-5-nitroso-1,3,5-triazinane, also known as DNX compound, belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions. Based on a literature review very few articles have been published on 1,3-Dinitro-5-nitroso-1,3,5-triazinane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dinitro-5-nitroso-1,3,5-triazinane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dinitro-5-nitroso-1,3,5-triazinane 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 HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

  Mrv1652309112113202D          

 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 N   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 N   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 N   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 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
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3D MOL for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

HMDB0253136
     RDKit          3D
1,3-Dinitro-5-nitroso-1,3,5-triazinane
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.9082   -1.8886    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -1.8805    1.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -1.1775    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.5592   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.3973    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -0.6300    0.3799 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5359   -0.4443   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -1.0702    1.6273 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8513    0.9503   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    1.0894   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    2.3828   -0.0883 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5941    3.2253    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    2.7891   -0.7792 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4724   -0.0284   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.8324   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -2.4228    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.4505   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.5010    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.1917   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -0.2488   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14  3  1  0
  4 15  1  0
  4 16  1  0
  9 17  1  0
  9 18  1  0
 14 19  1  0
 14 20  1  0
M  CHG  4   6   1   8  -1  11   1  13  -1
M  END
Download

3D SDF for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

  Mrv1652309112113202D          

 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 N   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 N   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 N   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 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
M  CHG  4   7   1   9  -1  10   1  12  -1
M  END
> <DATABASE_ID>
HMDB0253136

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2

> <INCHI_KEY>
LOSVOOKTCVILPF-UHFFFAOYSA-N

> <FORMULA>
C3H6N6O5

> <MOLECULAR_WEIGHT>
206.118

> <EXACT_MASS>
206.039967317

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.452825485898382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dinitro-5-nitroso-1,3,5-triazinane

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-3.5022883389434893

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3984817403265053

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
40.16720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dinitro-5-nitroso-1,3,5-triazinane

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

HMDB0253136
     RDKit          3D
1,3-Dinitro-5-nitroso-1,3,5-triazinane
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.9082   -1.8886    1.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -1.8805    1.0701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997   -1.1775    0.1491 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.5592   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.3973    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -0.6300    0.3799 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.5359   -0.4443   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -1.0702    1.6273 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.8513    0.9503   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    1.0894   -0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056    2.3828   -0.0883 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.5941    3.2253    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    2.7891   -0.7792 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.4724   -0.0284   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687   -1.8324   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -2.4228    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    1.4505   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470    1.5010    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.1917   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -0.2488   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14  3  1  0
  4 15  1  0
  4 16  1  0
  9 17  1  0
  9 18  1  0
 14 19  1  0
 14 20  1  0
M  CHG  4   6   1   8  -1  11   1  13  -1
M  END
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PDB for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

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  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+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  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+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                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

COMPND    HMDB0253136
HETATM    1  O1  UNL     1      -2.908  -1.889   1.068  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.653  -1.880   1.070  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.900  -1.177   0.149  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.446  -1.559  -0.184  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.312  -0.397   0.031  1.00  0.00           N  
HETATM    6  N4  UNL     1       2.626  -0.630   0.380  1.00  0.00           N1+
HETATM    7  O2  UNL     1       3.536  -0.444  -0.424  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.926  -1.070   1.627  1.00  0.00           O1-
HETATM    9  C2  UNL     1       0.851   0.950  -0.106  1.00  0.00           C  
HETATM   10  N5  UNL     1      -0.565   1.089  -0.232  1.00  0.00           N  
HETATM   11  N6  UNL     1      -1.106   2.383  -0.088  1.00  0.00           N1+
HETATM   12  O4  UNL     1      -0.594   3.225   0.677  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.222   2.789  -0.779  1.00  0.00           O1-
HETATM   14  C3  UNL     1      -1.472  -0.028  -0.500  1.00  0.00           C  
HETATM   15  H1  UNL     1       0.469  -1.832  -1.269  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.793  -2.423   0.440  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.319   1.451  -0.991  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.147   1.501   0.835  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.490   0.192  -0.117  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.516  -0.249  -1.587  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   17   18
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   14   19   20
END
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SMILES for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O
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INCHI for HMDB0253136 (1,3-Dinitro-5-nitroso-1,3,5-triazinane)

InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazineChEBI
DNX CompoundHMDB
Chemical FormulaC3H6N6O5
Average Molecular Weight206.118
Monoisotopic Molecular Weight206.039967317
IUPAC Name1,3-dinitro-5-nitroso-1,3,5-triazinane
Traditional Name1,3-dinitro-5-nitroso-1,3,5-triazinane
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)N1CN(CN(C1)[N+]([O-])=O)N=O
InChI Identifier
InChI=1S/C3H6N6O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H2
InChI KeyLOSVOOKTCVILPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazinanes
Sub Class1,3,5-triazinanes
Direct Parent1,3,5-triazinanes
Alternative Parents
Substituents
  • 1,3,5-triazinane
  • Organic n-nitroso compound
  • Organic nitro compound
  • Organic nitroso compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Allyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dinitro-5-nitroso-1,3,5-triazinane GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-7910000000-9ac6936316da1478ff842021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dinitro-5-nitroso-1,3,5-triazinane 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 ID466293
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound535289
PDB IDNot Available
ChEBI ID24559
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 ]