Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D205PC85RP
EPA CompTox DTXSID10960060

Structure

InChI Key YLCDNDWOYHGDGP-UHFFFAOYSA-N
Smiles O=C(OCC)COCCCCCCC
InChI
InChI=1/C11H22O3/c1-3-5-6-7-8-9-13-10-11(12)14-4-2/h3-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H22O3
Molecular Weight 202.16
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 3938-81-6
NORMAN SUSDAT
FDA SRS D205PC85RP
PubChem 77543