1.0 2010-04-08 22:11:54 UTC 2018-05-28 19:30:58 UTC FDB015529 Rose bengal Food colourant; no longer FDA permitted Rose Bengal (4,5,6,7-tetrachloro-2',4',5',7'-tetraiodofluorescein) is a stain. Its sodium salt is commonly used in eye drops to stain damaged conjunctival and corneal cells and thereby identify damage to the eye. 3,4,5,6-Tetrachloro-2',4',5',7'-tetraiodofluorescein, 8CI 4,5,6,7-Tetrachloro-3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 9CI Ak-rose liq 1% C.I. 45440 C.I. Solvent red 141 C20H4Cl4I4O5 973.673 971.499157746 2,3,4,5-tetrachloro-6-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid rose bengal 4159-77-7 OC(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12 InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32) VDNLFJGJEQUWRB-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Xanthenes Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-carboxy-2-haloaromatic compounds 2-halobenzoic acids 3-halobenzoic acids 4-halobenzoic acids Aryl chlorides Aryl iodides Benzoic acids Benzoyl derivatives Chlorobenzenes Cyclic ketones Halobenzoic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-iodophenols Organic oxides Organochlorides Organoiodides Oxacyclic compounds Vinylogous halides 1-carboxy-2-haloaromatic compound 2-halobenzoic acid 2-halobenzoic acid or derivatives 2-iodophenol 3-halobenzoic acid 3-halobenzoic acid or derivatives 4-halobenzoic acid 4-halobenzoic acid or derivatives Aromatic heteropolycyclic compound Aryl chloride Aryl halide Aryl iodide Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Chlorobenzene Cyclic ketone Halobenzene Halobenzoic acid Halobenzoic acid or derivatives Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoiodide Organooxygen compound Oxacycle Vinylogous halide Xanthene benzoic acids organoiodine compound phenols tetrachlorobenzene xanthene dye logp 6.02 ALOGPS logs -6.16 ALOGPS solubility 6.81e-04 g/l ALOGPS logp 9.26 ChemAxon pka_strongest_acidic 2.52 ChemAxon pka_strongest_basic 1.81 ChemAxon iupac 2,3,4,5-tetrachloro-6-(6-hydroxy-2,4,5,7-tetraiodo-3-oxo-3H-xanthen-9-yl)benzoic acid ChemAxon average_mass 973.673 ChemAxon mono_mass 971.499157746 ChemAxon smiles OC(=O)C1=C(C(Cl)=C(Cl)C(Cl)=C1Cl)C1=C2C=C(I)C(=O)C(I)=C2OC2=C(I)C(O)=C(I)C=C12 ChemAxon formula C20H4Cl4I4O5 ChemAxon inchi InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32) ChemAxon inchikey VDNLFJGJEQUWRB-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 176.05 ChemAxon polarizability 63.8 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78159 Specdb::MsMs 78160 Specdb::MsMs 78161 Specdb::MsMs 138435 Specdb::MsMs 138436 Specdb::MsMs 138437 Specdb::MsMs 2377433 Specdb::MsMs 2377434 Specdb::MsMs 2377435 Specdb::MsMs 2561691 Specdb::MsMs 2561692 Specdb::MsMs 2561693 HMDB36613 52904 #<Reference:0x00007f08e1c4cd90> #<Reference:0x00007f08e1c4cbd8>