Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8AWU5LAY06
EPA CompTox DTXSID6027636

Structure

InChI Key HHBZZTKMMLDNDN-UHFFFAOYNA-N
Smiles CCC(C)OC(C)CC
InChI
InChI=1S/C8H18O/c1-5-7(3)9-8(4)6-2/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O1
Molecular Weight 130.14
AlogP 2.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6863-58-7
NORMAN SUSDAT
FDA SRS 8AWU5LAY06
ChemSpider 21785.0