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Showing NP-Card for 1-(ethylperoxy)ethaneperoxol (NP0304555)

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Record Information
Version2.0
Created at2022-09-10 19:43:51 UTC
Updated at2022-09-10 19:43:51 UTC
NP-MRD IDNP0304555
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(ethylperoxy)ethaneperoxol
Description1-(Ethylperoxy)ethane-1-peroxol belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. 1-(ethylperoxy)ethaneperoxol is found in Phallusia mammillata. 1-(Ethylperoxy)ethane-1-peroxol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0304555 (1-(ethylperoxy)ethaneperoxol)


  Mrv1533004241512182D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0304555 (1-(ethylperoxy)ethaneperoxol)

     RDKit          3D

 18 17  0  0  0  0  0  0  0  0999 V2000
    2.8390    0.3031   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.7124   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.0087    0.4818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    0.4165    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.2522    0.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9263   -0.9510    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839    0.6283   -0.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    0.2921   -1.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.7882   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.8522   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    0.5627   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.8114   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4719   -1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.0531   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -0.3085    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.9294    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -1.1517    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    0.3748   -1.8185 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  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  5 14  1  6
  6 15  1  0
  6 16  1  0
  6 17  1  0
  8 18  1  0
M  END
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3D SDF for NP0304555 (1-(ethylperoxy)ethaneperoxol)


  Mrv1533004241512182D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOOC(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
PKLRNOIIJPCHSR-UHFFFAOYSA-N

> <FORMULA>
C4H10O4

> <MOLECULAR_WEIGHT>
122.12

> <EXACT_MASS>
122.057908802

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.729531712479586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(ethylperoxy)ethane-1-peroxol

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.7643941773333336

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.590971771326165

> <JCHEM_PKA_STRONGEST_BASIC>
-4.28990894722195

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
26.136699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethylperoxy)ethaneperoxol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0304555 (1-(ethylperoxy)ethaneperoxol)

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PDB for NP0304555 (1-(ethylperoxy)ethaneperoxol)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.287   2.667   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0304555 (1-(ethylperoxy)ethaneperoxol)
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SMILES for NP0304555 (1-(ethylperoxy)ethaneperoxol)
CCOOC(C)OO
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INCHI for NP0304555 (1-(ethylperoxy)ethaneperoxol)
InChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3
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View in JSmol
Synonyms
ValueSource
alpha-Hydroperoxydiethyl peroxideMeSH
Chemical FormulaC4H10O4
Average Mass122.1200 Da
Monoisotopic Mass122.05791 Da
IUPAC Name1-(ethylperoxy)ethane-1-peroxol
Traditional Name1-(ethylperoxy)ethaneperoxol
CAS Registry NumberNot Available
SMILES
CCOOC(C)OO
InChI Identifier
InChI=1S/C4H10O4/c1-3-6-8-4(2)7-5/h4-5H,3H2,1-2H3
InChI KeyPKLRNOIIJPCHSR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phallusia mammillataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganic hydroperoxides  
Sub ClassNot Available
Direct ParentOrganic hydroperoxides  
Alternative Parents
Substituents
  • Dialkyl peroxide
    • 

  • Hydroperoxide
    • 

  • Alkyl hydroperoxide
    • 

  • Peroxol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.16ALOGPS
logP0.76ChemAxon
logS0.49ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity26.14 m³·mol⁻¹ChemAxon
Polarizability11.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3035689  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]