Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5058692

Structure

InChI Key MWSKJDNQKGCKPA-UHFFFAOYNA-N
Smiles CC1=CC2C(CC1)C(=O)OC2=O
InChI
InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h4,6-7H,2-3H2,1H3/t6-,7+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O3
Molecular Weight 166.06
AlogP 1.04
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 19438-64-3
NORMAN SUSDAT
ChemSpider 14402353.0