Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JE83E4XFCE
EPA CompTox DTXSID90863949

Structure

InChI Key ZJMLZGKLUMJGSL-UHFFFAOYSA-N
Smiles CC(=O)OCCOc1ccc(C)cc1
InChI
InChI=1S/C11H14O3/c1-9-3-5-11(6-4-9)14-8-7-13-10(2)12/h3-6H,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 1.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 6807-11-0
NORMAN SUSDAT
FDA SRS JE83E4XFCE
PubChem 81258
ChemSpider 73314.0