Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60951721

Structure

InChI Key SOGKXLVYZZXFTN-UHFFFAOYSA-N
Smiles O=C(N)CC1=CC=C(OCC2OC2)C=C1
InChI
InChI=1/C11H13NO3/c12-11(13)5-8-1-3-9(4-2-8)14-6-10-7-15-10/h1-4,10H,5-7H2,(H2,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13NO3
Molecular Weight 207.09
AlogP 1.54
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 65.84
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 29122-69-8
NORMAN SUSDAT
PubChem 119857