Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XUF0SQ8L2J
EPA CompTox DTXSID5048211

Structure

InChI Key NWPWRAWAUYIELB-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccc(C)cc1
InChI
InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 2.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 94-08-6
NORMAN SUSDAT
FDA SRS XUF0SQ8L2J
PubChem 66743
ChemSpider 60109.0