Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KLP9AR22U2
EPA CompTox DTXSID30870879

Structure

InChI Key GVNVAWHJIKLAGL-UHFFFAOYSA-N
Smiles O=C1CCCCC1C2=CCCCC2
InChI
InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 3.25
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1502-22-3
NORMAN SUSDAT
FDA SRS KLP9AR22U2
PubChem 101175
ChemSpider 91413.0