Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0OW6V9S3I7
EPA CompTox DTXSID0063991

Structure

InChI Key FGXZWMCBNMMYPL-UHFFFAOYSA-N
Smiles O=Cc(ccc(OCCC)c1)c1
InChI
InChI=1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5736-85-6
NORMAN SUSDAT
FDA SRS 0OW6V9S3I7
PubChem 79812
ChemSpider 72105.0