Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UX3CD6C7W4
EPA CompTox DTXSID80974639

Structure

InChI Key OPYUCGUEXGXBNL-UHFFFAOYSA-N
Smiles O=C(OC(CCC)CCCC)C
InChI
InChI=1/C10H20O2/c1-4-6-8-10(7-5-2)12-9(3)11/h10H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20O2
Molecular Weight 172.15
AlogP 2.91
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5921-87-9
NORMAN SUSDAT
FDA SRS UX3CD6C7W4
PubChem 110734