Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0S3LDN5P7H
EPA CompTox DTXSID30864773

Structure

InChI Key LWZCMKGGFONJPB-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1;[H+].[Cl-].CCOC(=O)C(C)(N)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
InChI
InChI=1S/C18H17I4NO4/c1-3-26-17(25)18(2,23)8-9-4-13(21)16(14(22)5-9)27-10-6-11(19)15(24)12(20)7-10/h4-7,24H,3,8,23H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17I4N1O4
Molecular Weight 818.73
AlogP 5.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 81.78
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 17365-01-4
NORMAN SUSDAT
FDA SRS 0S3LDN5P7H