Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XH5ERW6DGJ
EPA CompTox DTXSID1062257

Structure

InChI Key XUFUYOGWFZSHGE-UHFFFAOYSA-N
Smiles CC(C)c1cc(C(C)C)c(O)c(c1)C(=O)[O-]
InChI
InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 3.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 57.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2215-21-6
NORMAN SUSDAT
FDA SRS XH5ERW6DGJ
PubChem 30543
ChemSpider 28345.0