Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052203

Structure

InChI Key WUEULGLRESFOFL-UHFFFAOYSA-N
Smiles CCC1C2CCCCC2OC1=O
InChI
InChI=1S/C10H16O2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11/h7-9H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O2
Molecular Weight 168.12
AlogP 2.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 54491-17-7
NORMAN SUSDAT
PubChem 108245
ChemSpider 97311.0