Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z0SRY101FX
EPA CompTox DTXSID3059763

Structure

InChI Key TWSIYGATPWEKBK-UHFFFAOYSA-N
Smiles C1OCc2c(O1)cccc2
InChI
InChI=1S/C8H8O2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4H,5-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O2
Molecular Weight 136.05
AlogP 1.55
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 254-27-3
NORMAN SUSDAT
FDA SRS Z0SRY101FX
PubChem 67490
ChemSpider 60814.0