Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60991824

Structure

InChI Key KQNGQDFVTYRMDN-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(O)(C)CC
InChI
InChI=1/C9H18O3/c1-4-6-7-12-8(10)9(3,11)5-2/h11H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H18O3
Molecular Weight 174.13
AlogP 1.49
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 71436-85-6
NORMAN SUSDAT
PubChem 3018128