Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NM5K1Y1BT2
EPA CompTox DTXSID2020474

Structure

InChI Key VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Smiles O=C1CCc2c(O1)cccc2
InChI
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O2
Molecular Weight 148.05
AlogP 1.54
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 119-84-6
NORMAN SUSDAT
FDA SRS NM5K1Y1BT2
PubChem 660
ChemSpider 640.0