Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00174735

Structure

InChI Key PPALFHZGSIENQB-UHFFFAOYSA-N
Smiles COC(=O)CCC1CCCCC1
InChI
InChI=1S/C10H18O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 2.52
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20681-51-0
NORMAN SUSDAT
PubChem 88651
ChemSpider 79989.0