Np mrd loader

Showing NP-Card for Ethylene oxide/propylene oxide copolymer (NP0333886)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-09 21:06:58 UTC
Updated at2024-09-09 21:06:58 UTC
NP-MRD IDNP0333886
Secondary Accession NumbersNone
Natural Product Identification
Common NameEthylene oxide/propylene oxide copolymer
DescriptionIt is used as a food additive.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333886 (Ethylene oxide/propylene oxide copolymer)


  Mrv2104 05242323392D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for NP0333886 (Ethylene oxide/propylene oxide copolymer)

Download
3D SDF for NP0333886 (Ethylene oxide/propylene oxide copolymer)

  Mrv2104 05242323392D          

  7  7  0  0  0  0            999 V2000
    0.0000    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -0.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333886

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CO1.CC1CO1

> <INCHI_IDENTIFIER>
InChI=1/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2

> <INCHI_KEY>
RVGRUAULSDPKGF-UHFFFAOYNA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.133

> <EXACT_MASS>
102.068079562

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
6.336225685560496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyloxirane; oxirane

> <JCHEM_LOGP>
0.36959951633333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.176651995436523

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
15.462299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
meroxapol 108

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0333886 (Ethylene oxide/propylene oxide copolymer)
Download
PDB for NP0333886 (Ethylene oxide/propylene oxide copolymer)
HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0       0.000   1.822   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.282   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.770  -1.052   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.170   0.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.940  -0.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.400  -0.445   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    4                                                  
CONECT    4    2    3                                                       
CONECT    5    6    7                                                       
CONECT    6    5    7                                                       
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

Download
3D PDB for NP0333886 (Ethylene oxide/propylene oxide copolymer)
Download
SMILES for NP0333886 (Ethylene oxide/propylene oxide copolymer)
C1CO1.CC1CO1
Download
INCHI for NP0333886 (Ethylene oxide/propylene oxide copolymer)
InChI=1/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC5H10O2
Average Mass102.1330 Da
Monoisotopic Mass102.06808 Da
IUPAC Name2-methyloxirane; oxirane
Traditional Namemeroxapol 108
CAS Registry NumberNot Available
SMILES
C1CO1.CC1CO1
InChI Identifier
InChI=1/C3H6O.C2H4O/c1-3-2-4-3;1-2-3-1/h3H,2H2,1H3;1-2H2
InChI KeyRVGRUAULSDPKGF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassEpoxides  
Sub ClassNot Available
Direct ParentEpoxides  
Alternative Parents
Substituents
  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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
logP0.37ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.46 m³·mol⁻¹ChemAxon
Polarizability6.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yang T, Zheng T, Wang Y, Zhang Y, He D, Zeng H, Wei Y, Chen X, Wan J, Cao X: Effective extraction of tylosin and spiramycin from fermentation broth using thermo-responsive ethylene oxide/propylene oxide aqueous two-phase systems. J Sep Sci. 2022 Jan;45(2):570-581. doi: 10.1002/jssc.202100580. Epub 2021 Dec 16. [PubMed:34818453  ] 
  2. Choi W, Kang Y, Kim IJ, Seong BG, Yu WR, Kim DW: Stable Cycling of a 4 V Class Lithium Polymer Battery Enabled by In Situ Cross-Linked Ethylene Oxide/Propylene Oxide Copolymer Electrolytes with Controlled Molecular Structures. ACS Appl Mater Interfaces. 2021 Aug 4;13(30):35664-35676. doi:  10.1021/acsami.1c07734. Epub 2021 Jul 21. [PubMed:34284586  ] 
  3. Trimble J, Light B: Effect of Penetration Enhancers on the Percutaneous Delivery of Pain Management Actives. Int J Pharm Compd. 2016 May-Jun;20(3):250-256. [PubMed:28333667  ] 
  4. Moreira S, Silverio SC, Macedo EA, Milagres AM, Teixeira JA, Mussatto SI: Recovery of Peniophora cinerea laccase using aqueous two-phase systems composed by ethylene oxide/propylene oxide copolymer and potassium phosphate salts. J Chromatogr A. 2013 Dec 20;1321:14-20. doi: 10.1016/j.chroma.2013.10.056. Epub  2013 Oct 25. [PubMed:24238705  ]