Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2072700

Structure

InChI Key ASFDSPFXJFSSEX-UHFFFAOYSA-N
Smiles CC(C)OC(=O)/C=C/c1ccco1
InChI
InChI=1S/C10H12O3/c1-8(2)13-10(11)6-5-9-4-3-7-12-9/h3-8H,1-2H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 39.44
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72987-57-6
NORMAN SUSDAT
PubChem 175363
ChemSpider 145034.0