Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 62WFZ7P7QB
EPA CompTox DTXSID7060255

Structure

InChI Key QLVWOKQMDLQXNN-UHFFFAOYSA-N
Smiles CCCCOC(=O)OCCCC
InChI
InChI=1S/C9H18O3/c1-3-5-7-11-9(10)12-8-6-4-2/h3-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O3
Molecular Weight 174.13
AlogP 2.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 542-52-9
NORMAN SUSDAT
FDA SRS 62WFZ7P7QB
PubChem 68333
ChemSpider 61628.0