Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A1FJQ7D0K3
EPA CompTox DTXSID3061845

Structure

InChI Key YUTFQTAITWWGFH-UHFFFAOYSA-N
Smiles CC(=O)c1cc2c(o1)cccc2
InChI
InChI=1S/C10H8O2/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8O2
Molecular Weight 160.05
AlogP 2.64
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 30.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1646-26-0
NORMAN SUSDAT
FDA SRS A1FJQ7D0K3
PubChem 15435
ChemSpider 14690.0