Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1627CY4S8U
EPA CompTox DTXSID40176692

Structure

InChI Key ABSDZQDZDHJMPX-UHFFFAOYSA-N
Smiles CCCCOCC(O)COCCCC
InChI
InChI=1S/C11H24O3/c1-3-5-7-13-9-11(12)10-14-8-6-4-2/h11-12H,3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H24O3
Molecular Weight 204.17
AlogP 1.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 38.69
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2216-77-5
NORMAN SUSDAT
FDA SRS 1627CY4S8U
PubChem 16669
ChemSpider 15806.0