Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 77XFK1MOL6
EPA CompTox DTXSID70867647

Structure

InChI Key ZCROFVOAWLRGFY-UHFFFAOYSA-N
Smiles O=COCC=C(C)C
InChI
InChI=1/C6H10O2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 114.07
AlogP 1.13
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 68480-28-4
NORMAN SUSDAT
FDA SRS 77XFK1MOL6
PubChem 110373