Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y8L1O54TAS
EPA CompTox DTXSID5062841

Structure

InChI Key GGNMTJKRHHLJHH-UHFFFAOYSA-N
Smiles COc1cc(cc(OC)c1OC)C(=O)N
InChI
InChI=1S/C10H13NO4/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H2,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O4
Molecular Weight 211.08
AlogP 1.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 71.77
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 3086-62-2
NORMAN SUSDAT
FDA SRS Y8L1O54TAS
PubChem 18334
ChemSpider 17315.0