Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80916771

Structure

InChI Key GNSQRKVWTFNFIY-UHFFFAOYSA-N
Smiles OC1=CC=CC(=C1C)N(CC(O)C)CC(O)C
InChI
InChI=1/C13H21NO3/c1-9(15)7-14(8-10(2)16)12-5-4-6-13(17)11(12)3/h4-6,9-10,15-17H,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H21NO3
Molecular Weight 239.15
AlogP 1.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 63.93
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 93981-17-0
NORMAN SUSDAT
PubChem 3023156