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Showing metabocard for Ethyl nitrite (HMDB0031239)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:48 UTC
Update Date2023-02-21 17:20:09 UTC
HMDB IDHMDB0031239
Secondary Accession Numbers
  • HMDB31239
Metabolite Identification
Common NameEthyl nitrite
DescriptionEthyl nitrite belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O. Ethyl nitrite is an ether tasting compound. Based on a literature review very few articles have been published on Ethyl nitrite.
Structure
Data?1677000009
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031239 (Ethyl nitrite)


  Mrv0541 05061305492D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   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
    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
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031239 (Ethyl nitrite)

HMDB0031239
     RDKit          3D
Ethyl nitrite
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.0595   -0.4326    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.7110   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.3364    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.0053   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.0653   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.9789   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.1375    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0760    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.0789   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    1.5693    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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3D SDF for HMDB0031239 (Ethyl nitrite)


  Mrv0541 05061305492D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   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
    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
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031239

> <DATABASE_NAME>
hmdb

> <SMILES>
CCON=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3

> <INCHI_KEY>
QQZWEECEMNQSTG-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.791081767163625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl nitrite

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.9009063153333332

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4193161368437988

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
17.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl nitrite

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031239 (Ethyl nitrite)

HMDB0031239
     RDKit          3D
Ethyl nitrite
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.0595   -0.4326    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    0.7110   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    0.3364    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -0.0053   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -1.0653   -0.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -0.9789   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.1375    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.0760    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    1.0789   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    1.5693    0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
M  END
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PDB for HMDB0031239 (Ethyl nitrite)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+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                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5                                                       
CONECT    4    3                                                            
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031239 (Ethyl nitrite)

COMPND    HMDB0031239
HETATM    1  C1  UNL     1      -1.060  -0.433   0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.099   0.711  -0.026  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.156   0.336   0.528  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.187  -0.005  -0.290  1.00  0.00           N  
HETATM    5  O2  UNL     1       2.256  -1.065  -0.945  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.221  -0.979  -0.868  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.696  -1.137   0.865  1.00  0.00           H  
HETATM    8  H3  UNL     1      -2.054  -0.076   0.451  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.037   1.079  -1.066  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.507   1.569   0.565  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5    5
END
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SMILES for HMDB0031239 (Ethyl nitrite)

CCON=O
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INCHI for HMDB0031239 (Ethyl nitrite)

InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
SPIRIT OF nitrous etherChEMBL, HMDB
NITREChEMBL, HMDB
SWEET spirit OFChEMBL, HMDB
Ethyl nitrite spiritHMDB
Ethylester kyseliny dusiteHMDB
FEMA 2446HMDB
Hyponitrous etherHMDB
Nitrosyl ethoxideHMDB
Nitrous acid, ethyl esterHMDB
Nitrous etherHMDB
Nitrous ethyl etherHMDB
Spirit OF ethyl nitriteHMDB
Sweet spirit OF niterHMDB
Sweet spirit OF nitreHMDB
Chemical FormulaC2H5NO2
Average Molecular Weight75.0666
Monoisotopic Molecular Weight75.032028409
IUPAC Nameethyl nitrite
Traditional Nameethyl nitrite
CAS Registry Number109-95-5
SMILES
CCON=O
InChI Identifier
InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
InChI KeyQQZWEECEMNQSTG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic nitroso compounds
Direct ParentOrganic O-nitroso compounds
Alternative Parents
Substituents
  • Organic o-nitroso compound
  • Alkyl nitrite
  • Organic nitrite
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
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
Water Solubility50.7 g/LALOGPS
logP0.42ALOGPS
logP0.9ChemAxon
logS-0.17ALOGPS
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.66 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity17.95 m³·mol⁻¹ChemAxon
Polarizability6.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.96431661259
DarkChem[M-H]-106.23831661259
DeepCCS[M+H]+119.69630932474
DeepCCS[M-H]-117.80930932474
DeepCCS[M-2H]-153.10930932474
DeepCCS[M+Na]+127.31630932474
AllCCS[M+H]+120.832859911
AllCCS[M+H-H2O]+116.332859911
AllCCS[M+NH4]+125.032859911
AllCCS[M+Na]+126.332859911
AllCCS[M-H]-126.632859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-138.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl nitriteCCON=O804.8Standard polar33892256
Ethyl nitriteCCON=O386.6Standard non polar33892256
Ethyl nitriteCCON=O589.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl nitrite EI-B (Non-derivatized)splash10-003r-9000000000-88c8ffa4f735e44499c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nitrite EI-B (Non-derivatized)splash10-003r-9000000000-02ab86d458672b7fbb292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nitrite EI-B (Non-derivatized)splash10-003r-9000000000-88c8ffa4f735e44499c22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nitrite EI-B (Non-derivatized)splash10-003r-9000000000-02ab86d458672b7fbb292018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nitrite GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-169c090fede1be15063e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nitrite 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 - Ethyl nitrite 10V, Positive-QTOFsplash10-004i-9000000000-1ae84828b6bc552068702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 20V, Positive-QTOFsplash10-004j-9000000000-aabf8c1374179e07c9ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 40V, Positive-QTOFsplash10-004i-9000000000-52b047a2640f5e50c8022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 10V, Negative-QTOFsplash10-00di-9000000000-2e640c55585dfc51c85e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 20V, Negative-QTOFsplash10-00di-9000000000-08fdd8f7b68e0a92d89a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 40V, Negative-QTOFsplash10-05fv-9000000000-c5039cbb7b3f9849ed872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 10V, Positive-QTOFsplash10-004i-9000000000-6cd058429dff79d73c522021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 20V, Positive-QTOFsplash10-004i-9000000000-fc33db11fdb6f217ef8c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 40V, Positive-QTOFsplash10-0002-9000000000-f0922a415a539567bf022021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 10V, Negative-QTOFsplash10-00di-9000000000-7a3b3d89a0ae19b4c8c32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 20V, Negative-QTOFsplash10-0002-9000000000-a0441e6336543cb884232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nitrite 40V, Negative-QTOFsplash10-0002-9000000000-9628ab69369c74bd1df32021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003266
KNApSAcK IDNot Available
Chemspider ID7735
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl nitrite
METLIN IDNot Available
PubChem Compound8026
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1312811
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gago B, Nystrom T, Cavaleiro C, Rocha BS, Barbosa RM, Laranjinha J, Lundberg JO: The potent vasodilator ethyl nitrite is formed upon reaction of nitrite and ethanol under gastric conditions. Free Radic Biol Med. 2008 Aug 15;45(4):404-12. doi: 10.1016/j.freeradbiomed.2008.04.027. Epub 2008 Apr 26. [PubMed:18482590 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .