Molecule ID: 44237188

IUPAC Name: 2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)-3,5-diiodophenyl]propanoic acid

Description: The molecule is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions and a sulfate group attached to the phenol function. It derives from a thyroxine. It is a conjugate acid of a thyroxine sulfate(1-).

SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O

SELFIES: [N][C][Branch2][Ring2][=C][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][I][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][I][=C][Ring1][=N][C][Branch1][C][I][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 1.8