Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2S4FUR59NZ
EPA CompTox DTXSID60181960

Structure

InChI Key LHUPIZXVJQEKCY-UHFFFAOYSA-N
Smiles COCCC(C)(C)O
InChI
InChI=1S/C6H14O2/c1-6(2,7)4-5-8-3/h7H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H14O2
Molecular Weight 118.1
AlogP 0.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 27557-84-2
NORMAN SUSDAT
FDA SRS 2S4FUR59NZ
PubChem 3015385
ChemSpider 2283537.0