Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8L0NZD2EIQ
EPA CompTox DTXSID601310541

Structure

InChI Key IYMKNYVCXUEFJE-UHFFFAOYSA-N
Smiles CC(C)/C=C/C(=O)C
InChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1
Molecular Weight 112.09
AlogP 1.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1821-29-0
NORMAN SUSDAT
FDA SRS 8L0NZD2EIQ
PubChem 21244
ChemSpider 19970.0