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Showing metabocard for Dimethyl peroxide (HMDB0031430)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:05 UTC
Update Date2023-02-21 17:20:32 UTC
HMDB IDHMDB0031430
Secondary Accession Numbers
  • HMDB31430
Metabolite Identification
Common NameDimethyl peroxide
DescriptionDimethyl peroxide, also known as peroxide, dimethyl, belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups. Based on a literature review very few articles have been published on Dimethyl peroxide.
Structure
Data?1677000032
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031430 (Dimethyl peroxide)


  Mrv0541 05061305562D          

  4  3  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 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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031430 (Dimethyl peroxide)

HMDB0031430
     RDKit          3D
Dimethyl peroxide
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6573    0.0023    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -0.0434    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.6356    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.0151   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.3248    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    0.7095   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.9788   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.4546    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.0395   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    1.1004    0.1338 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0031430 (Dimethyl peroxide)


  Mrv0541 05061305562D          

  4  3  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 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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031430

> <DATABASE_NAME>
hmdb

> <SMILES>
COOC

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O2/c1-3-4-2/h1-2H3

> <INCHI_KEY>
SRXOCFMDUSFFAK-UHFFFAOYSA-N

> <FORMULA>
C2H6O2

> <MOLECULAR_WEIGHT>
62.0678

> <EXACT_MASS>
62.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.155044929619177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(methylperoxy)methane

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
0.30871903133333317

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.775548624541818

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
14.093800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl peroxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031430 (Dimethyl peroxide)

HMDB0031430
     RDKit          3D
Dimethyl peroxide
 10  9  0  0  0  0  0  0  0  0999 V2000
   -1.6573    0.0023    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505   -0.0434    0.8150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.6356    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.0151   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.3248    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    0.7095   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -0.9788   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -0.4546    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204   -0.0395   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    1.1004    0.1338 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  4  8  1  0
  4  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0031430 (Dimethyl peroxide)

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  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    4                                                       
CONECT    4    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031430 (Dimethyl peroxide)

COMPND    HMDB0031430
HETATM    1  C1  UNL     1      -1.657   0.002   0.091  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.450  -0.043   0.815  1.00  0.00           O  
HETATM    3  O2  UNL     1       0.412  -0.636   0.011  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.608   0.015  -0.098  1.00  0.00           C  
HETATM    5  H1  UNL     1      -2.504   0.325   0.687  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.474   0.709  -0.744  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.866  -0.979  -0.374  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.441  -0.455   0.474  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.920  -0.040  -1.178  1.00  0.00           H  
HETATM   10  H6  UNL     1       1.570   1.100   0.134  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3
CONECT    3    4
CONECT    4    8    9   10
END
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SMILES for HMDB0031430 (Dimethyl peroxide)

COOC
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INCHI for HMDB0031430 (Dimethyl peroxide)

InChI=1S/C2H6O2/c1-3-4-2/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Methylperoxy)methaneChEBI
Methyl peroxideChEBI
Peroxide, dimethylHMDB
Chemical FormulaC2H6O2
Average Molecular Weight62.0678
Monoisotopic Molecular Weight62.036779436
IUPAC Name(methylperoxy)methane
Traditional Namemethyl peroxide
CAS Registry Number690-02-8
SMILES
COOC
InChI Identifier
InChI=1S/C2H6O2/c1-3-4-2/h1-2H3
InChI KeySRXOCFMDUSFFAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassOrganic peroxides
Direct ParentDialkyl peroxides
Alternative Parents
Substituents
  • Dialkyl peroxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
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 Solubility352 g/LALOGPS
logP-0.02ALOGPS
logP0.31ChemAxon
logS0.75ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.09 m³·mol⁻¹ChemAxon
Polarizability6.16 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]+109.50931661259
DarkChem[M-H]-104.34931661259
DeepCCS[M+H]+119.13330932474
DeepCCS[M-H]-117.23830932474
DeepCCS[M-2H]-152.71330932474
DeepCCS[M+Na]+127.10630932474
AllCCS[M+H]+123.832859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.132859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-147.132859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl peroxideCOOC688.8Standard polar33892256
Dimethyl peroxideCOOC407.0Standard non polar33892256
Dimethyl peroxideCOOC394.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl peroxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-9000000000-d2099178641918ff72cf2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl peroxide 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 - Dimethyl peroxide 10V, Positive-QTOFsplash10-03di-9000000000-1d9482b932bcbbe20e052016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 20V, Positive-QTOFsplash10-03di-9000000000-e2a54de8a278ff7b410e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 40V, Positive-QTOFsplash10-03di-9000000000-128d0f8f0cc6b5c41b0d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 10V, Negative-QTOFsplash10-03di-9000000000-ba4685153d9899f5932d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 20V, Negative-QTOFsplash10-03di-9000000000-ddee0a6b1dc9fe152b002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 40V, Negative-QTOFsplash10-0059-9000000000-701d86a4e748a2cc9b182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 10V, Positive-QTOFsplash10-03di-9000000000-86bbc897246a1353c99c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 20V, Positive-QTOFsplash10-03di-9000000000-86bbc897246a1353c99c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 40V, Positive-QTOFsplash10-01ot-9000000000-03158532fa28fcd647032021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 10V, Negative-QTOFsplash10-03di-9000000000-c421c6a944c23406cdc22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 20V, Negative-QTOFsplash10-03di-9000000000-c421c6a944c23406cdc22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl peroxide 40V, Negative-QTOFsplash10-03di-9000000000-9ebc62d8e83095eae3272021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB003509
KNApSAcK IDNot Available
Chemspider ID120261
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136492
PDB IDNot Available
ChEBI ID35928
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.. .