Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068803

Structure

InChI Key WQQZDUVVRLTLIJ-UHFFFAOYSA-N
Smiles CCCCOCCOCCOC(C)(C)C
InChI
InChI=1S/C12H26O3/c1-5-6-7-13-8-9-14-10-11-15-12(2,3)4/h5-11H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26O3
Molecular Weight 218.19
AlogP 2.63
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 52788-78-0
NORMAN SUSDAT
PubChem 104323
ChemSpider 94183.0