Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10917135

Structure

InChI Key KVJYSZNBAXFWFX-UHFFFAOYSA-N
Smiles O=C(C)CC(C)C1OC(C)CC1
InChI
InChI=1/C10H18O2/c1-7(6-8(2)11)10-5-4-9(3)12-10/h7,9-10H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 93919-10-9
NORMAN SUSDAT
PubChem 3022915