Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066217

Structure

InChI Key LIVMHHPZBYEKCU-UHFFFAOYSA-N
Smiles CCCCCCOCC(OC)OC
InChI
InChI=1S/C10H22O3/c1-4-5-6-7-8-13-9-10(11-2)12-3/h10H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H22O3
Molecular Weight 190.16
AlogP 2.2
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 27.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17597-95-4
NORMAN SUSDAT
PubChem 87166
ChemSpider 78631.0