Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00993428

Structure

InChI Key CRHGSXZRDVJBLL-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(OC=1C=CC=CC1)(C)C
InChI
InChI=1/C13H18O3/c1-10(2)15-12(14)13(3,4)16-11-8-6-5-7-9-11/h5-10H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O3
Molecular Weight 222.13
AlogP 2.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 72575-86-1
NORMAN SUSDAT
PubChem 3018349