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Showing metabocard for Dinitrogen trioxide (HMDB0251419)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:46:41 UTC
Update Date2021-09-26 23:03:25 UTC
HMDB IDHMDB0251419
Secondary Accession NumbersNone
Metabolite Identification
Common NameDinitrogen trioxide
Descriptiondinitrogen trioxide, also known as O2NNO, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Some other nitrogen oxides do also possess long N–N bonds, including dinitrogen tetroxide (175 pm). The dimensions displayed below come from microwave spectroscopy of low-temperature, gaseous N2O3:It is the anhydride of the unstable nitrous acid (HNO2), and produces it when mixed into water. This deep blue solid is one of the simple nitrogen oxides. dinitrogen trioxide is an extremely weak basic (essentially neutral) compound (based on its pKa). An alternative structure might be anticipated for the true anhydride, i.e. ON–O–NO, but this isomer is not observed. Typically, N–N bonds are similar in length to that in hydrazine (145 pm). Dinitrogen trioxide, however, has an unusually long N–N bond at 186 pm. At higher temperatures the equilibrium favors the constituent gases, with Kdiss 193 kPa (25 °C). If the nitrous acid is not then used up quickly, it decomposes into nitric oxide and nitric acid. Dinitrogen trioxide is the chemical compound with the formula N2O3. It forms upon mixing equal parts of nitric oxide and nitrogen dioxide and cooling the mixture below −21 °C (−6 °F):NO + NO2 ⇌ N2O3Dinitrogen trioxide is only isolable at low temperatures, i.e. in the liquid and solid phases. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dinitrogen trioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dinitrogen trioxide 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 HMDB0251419 (Dinitrogen trioxide)


  Mrv1572004201614332D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
M  END
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3D MOL for HMDB0251419 (Dinitrogen trioxide)

HMDB0251419
     RDKit          3D
Dinitrogen trioxide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.6835    0.1014   -0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.1374    0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.0553    0.1316 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1143   -1.0679   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.1591    0.0025 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  2   3   1   5  -1
M  END
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3D SDF for HMDB0251419 (Dinitrogen trioxide)


  Mrv1572004201614332D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251419

> <DATABASE_NAME>
hmdb

> <SMILES>
O=NN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/N2O3/c3-1-2(4)5

> <INCHI_KEY>
LZDSILRDTDCIQT-UHFFFAOYSA-N

> <FORMULA>
N2O3

> <MOLECULAR_WEIGHT>
76.011

> <EXACT_MASS>
75.990891868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
4.07703065810934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(nitronitroso)amine

> <JCHEM_LOGP>
1.1714823269999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.590039474635477

> <JCHEM_POLAR_SURFACE_AREA>
75.25

> <JCHEM_REFRACTIVITY>
10.3329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dinitrogen trioxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251419 (Dinitrogen trioxide)

HMDB0251419
     RDKit          3D
Dinitrogen trioxide
  5  4  0  0  0  0  0  0  0  0999 V2000
    1.6835    0.1014   -0.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.1374    0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -0.0553    0.1316 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.1143   -1.0679   -0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    1.1591    0.0025 O   0  0  0  0  0  1  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  CHG  2   3   1   5  -1
M  END
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PDB for HMDB0251419 (Dinitrogen trioxide)

HEADER    PROTEIN                                 20-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-16         0                                  
HETATM    1  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0251419 (Dinitrogen trioxide)

COMPND    HMDB0251419
HETATM    1  O1  UNL     1       1.683   0.101  -0.545  1.00  0.00           O  
HETATM    2  N1  UNL     1       0.901  -0.137   0.422  1.00  0.00           N  
HETATM    3  N2  UNL     1      -0.443  -0.055   0.132  1.00  0.00           N1+
HETATM    4  O2  UNL     1      -1.114  -1.068  -0.011  1.00  0.00           O  
HETATM    5  O3  UNL     1      -1.027   1.159   0.003  1.00  0.00           O1-
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    4    5
END
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SMILES for HMDB0251419 (Dinitrogen trioxide)

O=NN(=O)=O
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INCHI for HMDB0251419 (Dinitrogen trioxide)

InChI=1S/N2O3/c3-1-2(4)5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
O2NNOChEBI
Dinitrogen trioxideMeSH
Nitrogen trioxideMeSH
Nitrous anhydrideMeSH
Chemical FormulaN2O3
Average Molecular Weight76.011
Monoisotopic Molecular Weight75.990891868
IUPAC Name(nitronitroso)amine
Traditional Namedinitrogen trioxide
CAS Registry NumberNot Available
SMILES
O=NN(=O)=O
InChI Identifier
InChI=1S/N2O3/c3-1-2(4)5
InChI KeyLZDSILRDTDCIQT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Inorganic oxide
Molecular FrameworkNot Available
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
logP1.17ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area75.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity10.33 m³·mol⁻¹ChemAxon
Polarizability4.08 ųChemAxon
Number of Rings0ChemAxon
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]+121.72830932474
DeepCCS[M-H]-118.96630932474
DeepCCS[M-2H]-155.330932474
DeepCCS[M+Na]+129.83830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dinitrogen trioxideO=NN(=O)=O1369.7Standard polar33892256
Dinitrogen trioxideO=NN(=O)=O689.9Standard non polar33892256
Dinitrogen trioxideO=NN(=O)=O618.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dinitrogen trioxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-badd57c80a7a5de1f3562021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dinitrogen trioxide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 10V, Negative-QTOFsplash10-00di-9000000000-ffd79d37cf3708edca922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 20V, Negative-QTOFsplash10-03fs-9000000000-aceb7739f5db8e0747112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 40V, Negative-QTOFsplash10-0229-9000000000-d90c240d63de242211d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 10V, Positive-QTOFsplash10-004i-9000000000-4513feade82efe2478042016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 20V, Positive-QTOFsplash10-03di-9000000000-0018de27f4f1edc09d3b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dinitrogen trioxide 40V, Positive-QTOFsplash10-01t9-9000000000-2857d69a25f099bf69b52016-06-03Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDinitrogen trioxide
METLIN IDNot Available
PubChem Compound61526
PDB IDNot Available
ChEBI ID29799
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 ]