Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EL461OY152
EPA CompTox DTXSID10221764

Structure

InChI Key JRBXPUUAYKCCLQ-QMMMGPOBSA-N
Smiles c1cc(c(cc1[C@@H](C(=O)O)N)O)CO
InChI
InChI=1S/C9H11NO4/c10-8(9(13)14)5-1-2-6(4-11)7(12)3-5/h1-3,8,11-12H,4,10H2,(H,13,14)/t8-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11N1O4
Molecular Weight 197.07
AlogP -0.03
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 103.78
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 71522-58-2
NORMAN SUSDAT
FDA SRS EL461OY152
PubChem 68908
ChemSpider 62135.0