Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TGG9T84Q2V
EPA CompTox DTXSID40168471

Structure

InChI Key JFTPIEHHCQPVCS-UHFFFAOYSA-N
Smiles COC1=CC(=O)CCC1
InChI
InChI=1S/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O2
Molecular Weight 126.07
AlogP 1.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16807-60-6
NORMAN SUSDAT
FDA SRS TGG9T84Q2V
PubChem 85597
ChemSpider 66816.0