Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9GRG451U66
EPA CompTox DTXSID00221632

Structure

InChI Key IZPYNZLFBUQGCZ-UHFFFAOYSA-N
Smiles CCOC(=O)C1(C)CC1
InChI
InChI=1S/C7H12O2/c1-3-9-6(8)7(2)4-5-7/h3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 71441-76-4
NORMAN SUSDAT
FDA SRS 9GRG451U66
PubChem 544234
ChemSpider 473717.0