Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50178344

Structure

InChI Key RNHXTCZZACTEMK-UHFFFAOYSA-N
Smiles CCOc1ccc(cc1)C(=O)OC
InChI
InChI=1S/C10H12O3/c1-3-13-9-6-4-8(5-7-9)10(11)12-2/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.87
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 23676-08-6
NORMAN SUSDAT
PubChem 90231
ChemSpider 81458.0