Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50185735

Structure

InChI Key MHBNXZDNKOXHCX-UHFFFAOYSA-N
Smiles CC1=CCCC(=O)C1
InChI
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h3H,2,4-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O1
Molecular Weight 110.07
AlogP 1.69
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 31883-98-4
NORMAN SUSDAT
PubChem 520546
ChemSpider 454064.0