Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4G5205B8BQ
EPA CompTox DTXSID20188612

Structure

InChI Key FFHGJCBXRQUCED-UHFFFAOYSA-N
Smiles Cc1c(OOc2c(C)cccc2)cccc1
InChI
InChI=1S/C14H14O2/c1-11-7-3-5-9-13(11)15-16-14-10-6-4-8-12(14)2/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O2
Molecular Weight 214.1
AlogP 3.68
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 18.46
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 35112-60-8
NORMAN SUSDAT
FDA SRS 4G5205B8BQ
PubChem 118769
ChemSpider 106134.0