Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 287565SV8S
EPA CompTox DTXSID90885909

Structure

InChI Key FEWIGMWODIRUJM-UHFFFAOYSA-N
Smiles CCC(=O)/C=CC
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3,5H,4H2,1-2H3/b5-3-

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 1.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 50396-87-7
NORMAN SUSDAT
FDA SRS 287565SV8S
PubChem 17244
ChemSpider 16323.0