Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90983999

Structure

InChI Key YYXJGWHFSNJMDX-UHFFFAOYSA-N
Smiles OC1=CC=C(OC)C(OCC)=C1
InChI
InChI=1/C9H12O3/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6,10H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 38.69
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 65383-57-5
NORMAN SUSDAT
PubChem 580771