Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6L57Q44ZWW
EPA CompTox DTXSID0048680

Structure

InChI Key NYPYHUZRZVSYKL-ZETCQYMHSA-N
Smiles N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
InChI
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9I2N1O3
Molecular Weight 432.87
AlogP 1.56
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.55
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 300-39-0
NORMAN SUSDAT
FDA SRS 6L57Q44ZWW
PubChem 7058163
ChemSpider 8946.0