Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6FKX2ZYF3J
EPA CompTox DTXSID4073629

Structure

InChI Key SAWRJLRKAZYKPM-UHFFFAOYSA-N
Smiles CCC(CC)C(=O)OCC(C)C
InChI
InChI=1S/C10H20O2/c1-5-9(6-2)10(11)12-7-8(3)4/h8-9H,5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.62
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 74082-06-7
NORMAN SUSDAT
FDA SRS 6FKX2ZYF3J
PubChem 95554
ChemSpider 86247.0