Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 994Y8F08R6
EPA CompTox DTXSID60197006

Structure

InChI Key XVTAQSGZOGYIEY-UHFFFAOYSA-N
Smiles O=C1OCCc2c1cccc2
InChI
InChI=1S/C9H8O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O2
Molecular Weight 148.05
AlogP 1.4
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 4702-34-5
NORMAN SUSDAT
FDA SRS 994Y8F08R6
PubChem 78429
ChemSpider 70798.0