Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K6DS120547
EPA CompTox DTXSID40883293

Structure

InChI Key VZJFPIXCMVSTID-UHFFFAOYSA-N
Smiles O1C=CCCC1OCC
InChI
InChI=1/C7H12O2/c1-2-8-7-5-3-4-6-9-7/h4,6-7H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 103-75-3
NORMAN SUSDAT
FDA SRS K6DS120547
PubChem 7676