Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S6QAE3S2Z8
EPA CompTox DTXSID4021634

Structure

InChI Key UIHCLUNTQKBZGK-UHFFFAOYSA-N
Smiles CCC(C)C(C)=O
InChI
InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1
Molecular Weight 100.09
AlogP 1.62
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 565-61-7
NORMAN SUSDAT
FDA SRS S6QAE3S2Z8
PubChem 11262
ChemSpider 10788.0