Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7LT24CX9U3
EPA CompTox DTXSID2060624

Structure

InChI Key DUVJMSPTZMCSTQ-UHFFFAOYSA-N
Smiles CCOc1c(C=O)cccc1
InChI
InChI=1S/C9H10O2/c1-2-11-9-6-4-3-5-8(9)7-10/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 613-69-4
NORMAN SUSDAT
FDA SRS 7LT24CX9U3
PubChem 11950
ChemSpider 11455.0