Molecule ID: 413457

IUPAC Name: [2,7-dibromo-9-(2-carboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]mercury;hydrate

Description: The molecule is a xanthene dye that is fluorescein bearing bromine substituents at positions 2 and 7 as well as a hydroxymercurio substituent at position 4. It has a role as an antiseptic drug, a fluorochrome and a histological dye. It is an organobromine compound, a xanthene dye, a member of benzoic acids and an arylmercury compound. It derives from a fluorescein. It is a conjugate acid of a 2,7-dibromo-4-hydroxymercurifluorescein(2-).

SMILES: O.[Hg].[O]c1cc2c(cc1Br)C(c1ccccc1C(=O)O)=C1C=C(Br)C(O)=C=C1O2

SELFIES: [O].[Hg].[OH0][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Branch1][C][Br][C][Branch1][C][O][=C][=C][Ring1][Branch2][O][Ring2][Ring1][Branch2]

InChI: InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2

Molecular Properties:
- Polar Surface Area: 84.8 Ų
- LogP: nan