Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y667RGF3QW
EPA CompTox DTXSID201004512

Structure

InChI Key LZNMQJJPLLZBLG-UHFFFAOYSA-N
Smiles O=C(OCCC(C)CC)C(C)C
InChI
InChI=1/C10H20O2/c1-5-9(4)6-7-12-10(11)8(2)3/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 84254-84-2
NORMAN SUSDAT
FDA SRS Y667RGF3QW
PubChem 3019777