Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A886B5N5IM
EPA CompTox DTXSID8042002

Structure

InChI Key WHQOKFZWSDOTQP-UHFFFAOYNA-N
Smiles Nc1ccc(cc1)C(=O)OCC(O)CO
InChI
InChI=1S/C10H13NO4/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12/h1-4,9,12-13H,5-6,11H2/t9-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N1O4
Molecular Weight 211.08
AlogP -0.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 92.78
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 136-44-7
NORMAN SUSDAT
FDA SRS A886B5N5IM
ChemSpider 8368.0