Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 786Y352V9X
EPA CompTox DTXSID8035186

Structure

InChI Key IITQJMYAYSNIMI-UHFFFAOYSA-N
Smiles CC1=CC(=O)CCC1
InChI
InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3

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 1193-18-6
NORMAN SUSDAT
FDA SRS 786Y352V9X
PubChem 14511
ChemSpider 13855.0