Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YK3D2376BR
EPA CompTox DTXSID40202420

Structure

InChI Key SHSYEGQDGZAMNV-UHFFFAOYSA-N
Smiles Cc1cc2c(c(C)c1)C(=O)CC(C)(C)C2
InChI
InChI=1S/C14H18O/c1-9-5-10(2)13-11(6-9)7-14(3,4)8-12(13)15/h5-6H,7-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O1
Molecular Weight 202.14
AlogP 3.46
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 5409-55-2
NORMAN SUSDAT
FDA SRS YK3D2376BR
PubChem 79420
ChemSpider 71739.0