Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0I79N673DE
EPA CompTox DTXSID7052288

Structure

InChI Key UMJJFEIKYGFCAT-UHFFFAOYSA-N
Smiles O=C1Cc2c(C1)cccc2
InChI
InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O1
Molecular Weight 132.06
AlogP 1.35
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 615-13-4
NORMAN SUSDAT
FDA SRS 0I79N673DE
PubChem 11983
ChemSpider 11488.0