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Showing NP-Card for Acetone peroxides (NP0341775)

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Record Information
Version2.0
Created at2024-09-12 10:48:22 UTC
Updated at2024-09-12 10:48:23 UTC
NP-MRD IDNP0341775
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetone peroxides
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0341775 (Acetone peroxides)


  Mrv1652307301920082D          

 15 15  0  0  0  0            999 V2000
    1.6260    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
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3D MOL for NP0341775 (Acetone peroxides)

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3D SDF for NP0341775 (Acetone peroxides)

  Mrv1652307301920082D          

 15 15  0  0  0  0            999 V2000
    1.6260    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    1.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208   -0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0888   -0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544    0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.3364    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OOC(C)(C)OOC(C)(C)OO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3

> <INCHI_KEY>
ZTLXICJMNFREPA-UHFFFAOYSA-N

> <FORMULA>
C9H18O6

> <MOLECULAR_WEIGHT>
222.237

> <EXACT_MASS>
222.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.108941037325724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexamethyl-1,2,4,5,7,8-hexaoxonane

> <JCHEM_LOGP>
2.1746719189999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601161957677048

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
50.3952

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acetone peroxide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0341775 (Acetone peroxides)
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PDB for NP0341775 (Acetone peroxides)
HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0       3.035   4.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.115   3.021   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.196   4.257   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.563   2.495   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       4.333   1.161   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.065  -0.356   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.595  -0.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.675  -1.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.885  -1.345   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.345  -1.345   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.166  -0.356   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.444  -1.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.364  -0.177   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.102   1.161   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.668   2.495   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   15                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14    2                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0341775 (Acetone peroxides)
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SMILES for NP0341775 (Acetone peroxides)
CC1(C)OOC(C)(C)OOC(C)(C)OO1
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INCHI for NP0341775 (Acetone peroxides)
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
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Synonyms
ValueSource
TATP CPDMeSH
TriacetonetriperoxideMeSH
3,3,6,6,9,9-Hexamethyl-1,2,4,5,7,8-hexaoxocyclononaneMeSH
Chemical FormulaC9H18O6
Average Mass222.2370 Da
Monoisotopic Mass222.11034 Da
IUPAC Namehexamethyl-1,2,4,5,7,8-hexaoxonane
Traditional Nameacetone peroxide
CAS Registry NumberNot Available
SMILES
CC1(C)OOC(C)(C)OOC(C)(C)OO1
InChI Identifier
InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3
InChI KeyZTLXICJMNFREPA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP2.17ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.4 m³·mol⁻¹ChemAxon
Polarizability22.11 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008887  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4380970  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available