Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23DDW3J2FU
EPA CompTox DTXSID80220269

Structure

InChI Key ODFRBYOJLDRSKF-UHFFFAOYSA-N
Smiles O=C1CCC2=C(CCCC2)O1
InChI
InChI=1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 2.15
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 700-82-3
NORMAN SUSDAT
FDA SRS 23DDW3J2FU
PubChem 69694
ChemSpider 62895.0