Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10886135

Structure

InChI Key BRMCOKJTFZKQJK-UHFFFAOYSA-N
Smiles O=C(OC)C1(C(=O)CCC1)CCCCC
InChI
InChI=1/C12H20O3/c1-3-4-5-8-12(11(14)15-2)9-6-7-10(12)13/h3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H20O3
Molecular Weight 212.14
AlogP 2.48
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 55443-08-8
NORMAN SUSDAT
PubChem 108336