Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886773

Structure

InChI Key IPXUIDULMPWCJQ-UHFFFAOYSA-N
Smiles COC(=O)COC1CCCCC1
InChI
InChI=1S/C9H16O3/c1-11-9(10)7-12-8-5-3-2-4-6-8/h8H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H16O3
Molecular Weight 172.11
AlogP 1.51
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 65593-73-9
NORMAN SUSDAT
PubChem 3017615
ChemSpider 2285307.0