Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZLV1S0NNZH
EPA CompTox DTXSID3058953

Structure

InChI Key NKRISXMDKXBVRJ-UHFFFAOYSA-N
Smiles CCOc1cc2c(cc1)c(C)cc(=O)o2
InChI
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O3
Molecular Weight 204.08
AlogP 2.5
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 87-05-8
NORMAN SUSDAT
FDA SRS ZLV1S0NNZH
PubChem 66595
ChemSpider 59963.0