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Showing metabocard for 1-Nitro-3,5-dinitroso-1,3,5-triazinane (HMDB0253137)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:20:43 UTC
Update Date2021-09-26 23:06:09 UTC
HMDB IDHMDB0253137
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Nitro-3,5-dinitroso-1,3,5-triazinane
Description1-nitro-3,5-dinitroso-1,3,5-triazinane 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-nitro-3,5-dinitroso-1,3,5-triazinane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-nitro-3,5-dinitroso-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-Nitro-3,5-dinitroso-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 HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)


  Mrv1652309112113212D          

 13 13  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  0  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
   -0.7145   -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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
Download

3D MOL for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)

HMDB0253137
     RDKit          3D
1-Nitro-3,5-dinitroso-1,3,5-triazinane
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.1810    2.7576   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    2.6374   -0.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4404   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.5362   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.8386   -0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.7756   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -2.4664   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.3077    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.2509    0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.5249    0.0588 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9606    0.0319   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.4163    0.8185 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6207    1.0259    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.6318    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.8180   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -2.0945   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.8088    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    1.7752    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.8296    1.8173 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  3  1  0
  4 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
 13 18  1  0
 13 19  1  0
M  CHG  2  10   1  12  -1
M  END
Download

3D SDF for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)


  Mrv1652309112113212D          

 13 13  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  0  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
   -0.7145   -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
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
HMDB0253137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2

> <INCHI_KEY>
HXLUHUHPTTZBCS-UHFFFAOYSA-N

> <FORMULA>
C3H6N6O4

> <MOLECULAR_WEIGHT>
190.119

> <EXACT_MASS>
190.045052697

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.67207897188917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitro-3,5-dinitroso-1,3,5-triazinane

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.785359437471745

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5774299610774754

> <JCHEM_POLAR_SURFACE_AREA>
111.72

> <JCHEM_REFRACTIVITY>
39.420100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitro-3,5-dinitroso-1,3,5-triazinane

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)

HMDB0253137
     RDKit          3D
1-Nitro-3,5-dinitroso-1,3,5-triazinane
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.1810    2.7576   -1.8904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    2.6374   -0.7851 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4404   -0.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    0.5362   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -0.8386   -0.3203 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -1.7756   -0.9540 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590   -2.4664   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346   -1.3077    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.2509    0.3707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197   -0.5249    0.0588 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.9606    0.0319   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089   -1.4163    0.8185 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6207    1.0259    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    0.6318    0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    0.8180   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -2.0945   -0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -1.8088    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    1.7752    0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.8296    1.8173 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
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13  3  1  0
  4 14  1  0
  4 15  1  0
  8 16  1  0
  8 17  1  0
 13 18  1  0
 13 19  1  0
M  CHG  2  10   1  12  -1
M  END
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PDB for HMDB0253137 (1-Nitro-3,5-dinitroso-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+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O-1
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)

COMPND    HMDB0253137
HETATM    1  O1  UNL     1      -0.181   2.758  -1.890  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.381   2.637  -0.785  1.00  0.00           N  
HETATM    3  N2  UNL     1       0.433   1.440  -0.077  1.00  0.00           N  
HETATM    4  C1  UNL     1       1.556   0.536  -0.227  1.00  0.00           C  
HETATM    5  N3  UNL     1       1.123  -0.839  -0.320  1.00  0.00           N  
HETATM    6  N4  UNL     1       1.941  -1.776  -0.954  1.00  0.00           N  
HETATM    7  O2  UNL     1       2.759  -2.466  -0.281  1.00  0.00           O  
HETATM    8  C2  UNL     1      -0.135  -1.308   0.215  1.00  0.00           C  
HETATM    9  N5  UNL     1      -1.104  -0.251   0.371  1.00  0.00           N  
HETATM   10  N6  UNL     1      -2.420  -0.525   0.059  1.00  0.00           N1+
HETATM   11  O3  UNL     1      -2.961   0.032  -0.896  1.00  0.00           O  
HETATM   12  O4  UNL     1      -3.109  -1.416   0.819  1.00  0.00           O1-
HETATM   13  C3  UNL     1      -0.621   1.026   0.845  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.166   0.632   0.702  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.201   0.818  -1.080  1.00  0.00           H  
HETATM   16  H3  UNL     1      -0.521  -2.094  -0.495  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.014  -1.809   1.201  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.397   1.775   0.977  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.099   0.830   1.817  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4   13
CONECT    4    5   14   15
CONECT    5    6    8
CONECT    6    7    7
CONECT    8    9   16   17
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   13   18   19
END
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SMILES for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)

[O-][N+](=O)N1CN(CN(C1)N=O)N=O
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INCHI for HMDB0253137 (1-Nitro-3,5-dinitroso-1,3,5-triazinane)

InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazineChEBI
Chemical FormulaC3H6N6O4
Average Molecular Weight190.119
Monoisotopic Molecular Weight190.045052697
IUPAC Name1-nitro-3,5-dinitroso-1,3,5-triazinane
Traditional Name1-nitro-3,5-dinitroso-1,3,5-triazinane
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)N1CN(CN(C1)N=O)N=O
InChI Identifier
InChI=1S/C3H6N6O4/c10-4-6-1-7(5-11)3-8(2-6)9(12)13/h1-3H2
InChI KeyHXLUHUHPTTZBCS-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 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
logP-0.41ALOGPS
logP-1.8ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)2.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.72 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.42 m³·mol⁻¹ChemAxon
Polarizability14.67 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]+127.09530932474
DeepCCS[M-H]-124.73330932474
DeepCCS[M-2H]-159.77330932474
DeepCCS[M+Na]+133.8630932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.532859911
AllCCS[M+NH4]+144.132859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Nitro-3,5-dinitroso-1,3,5-triazinane[O-][N+](=O)N1CN(CN(C1)N=O)N=O2481.7Standard polar33892256
1-Nitro-3,5-dinitroso-1,3,5-triazinane[O-][N+](=O)N1CN(CN(C1)N=O)N=O1858.4Standard non polar33892256
1-Nitro-3,5-dinitroso-1,3,5-triazinane[O-][N+](=O)N1CN(CN(C1)N=O)N=O1561.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-3,5-dinitroso-1,3,5-triazinane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9800000000-d03effb08cb4e04fdba72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nitro-3,5-dinitroso-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 ID4574146
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID24558
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 ]