Keyword(s): Human Metabolites
Molecule Category Free-form
UNII V7021Y717I
EPA CompTox DTXSID1058892

Structure

InChI Key QNXSIUBBGPHDDE-UHFFFAOYSA-N
Smiles O=C1CCc2c1cccc2
InChI
InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O1
Molecular Weight 132.06
AlogP 1.82
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 83-33-0
NORMAN SUSDAT
FDA SRS V7021Y717I
PubChem 6735
ChemSpider 6479.0