Molecule ID: 91826586

IUPAC Name: 2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-4a,9a-dihydroxanthen-9-yl)benzoate

Description: The molecule is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.

SMILES: O=C1C(I)=CC2=C(c3ccccc3C(=O)[O-])C3C=C(I)C([O-])=C(I)C3OC2=C1I

SELFIES: [O][=C][C][Branch1][C][I][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O-1][C][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][Ring1][=Branch2][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O][I]

InChI: InChI=1S/C20H10I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25H,(H,27,28)/p-2

Molecular Properties:
- Polar Surface Area: 89.5 Ų
- LogP: 5.0