Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50158085

Structure

InChI Key MLBCURLNKYKBEQ-UHFFFAOYSA-N
Smiles Cc1cccc(c1OCC(=O)O)C
InChI
InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.77
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 13335-71-2
NORMAN SUSDAT
PubChem 101369
ChemSpider 528.0