Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1ZRR9A405A
EPA CompTox DTXSID7052361

Structure

InChI Key KHLVXMUGPANNQD-UHFFFAOYSA-N
Smiles CC1COC(O1)C(C)c2ccccc2
InChI
InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.55
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 18.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67634-23-5
NORMAN SUSDAT
FDA SRS 1ZRR9A405A
PubChem 236687
ChemSpider 206611.0