Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WJM47ZMQ5S
EPA CompTox DTXSID8066979

Structure

InChI Key XEFRNCLPPFDWAC-UHFFFAOYSA-N
Smiles COc1cc(N)cc(OC)c1OC
InChI
InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13N1O3
Molecular Weight 183.09
AlogP 1.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 53.71
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24313-88-0
NORMAN SUSDAT
FDA SRS WJM47ZMQ5S
PubChem 32285
ChemSpider 29939.0