25162930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 53 53 53 53 11 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 5 1 7 -1 9 -1 1 2 3 4 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 22 22 23 24 27 27 28 28 29 20 21 23 24 15 16 25 26 30 30 12 13 14 15 17 16 18 19 22 20 21 23 31 24 32 27 30 25 26 28 33 25 26 29 34 29 35 36 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 3.7817 7.2785 2 9.0602 7.0802 5.5301 2 9.0602 7.723 8.0238 5.5301 4.6641 6.3961 5.5301 4.6641 6.3961 3.7702 7.2901 6.3961 3.7702 7.2901 4.6641 2.8641 8.1962 2.8641 8.1962 6.3961 4.6641 5.5301 7.381 3.7773 7.2829 4.1272 6.9331 4.1272 5.5301 -3.207 -3.207 -0.1482 -0.1482 3.207 -2.1724 -2.1965 -2.1965 2.441 0.7352 -0.1724 -0.6724 -0.6724 0.8276 -1.6724 -1.6724 -0.1377 -0.1377 1.3276 -2.2071 -2.2071 1.3276 -0.6516 -0.6516 -1.6932 -1.6932 2.3276 2.3276 2.8276 1.5012 0.4822 0.4822 1.0176 2.6376 2.6376 3.4476 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 11 11 12 12 13 14 14 15 16 17 18 19 20 21 22 23 24 27 28 15 16 12 13 15 17 18 19 22 20 21 23 24 27 25 26 28 25 26 29 29 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 797 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180783820000380000000000000000000000000000000306081000000000000814000001A00200000000C04829800300E800004008802A0D208000208002420000888010408C80C273284351A823920A5C01508A98788E8FC8EA0000008001800004000001000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-xanthen-9-yl)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxo-9-xanthenyl)benzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[2,4,5,7-tetrakis(iodanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(2,4,5,7-tetraiodo-3-keto-6-oxido-xanthen-9-yl)benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H8I4O5.Na/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;/h1-6,25H,(H,27,28);/q;+1/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OZWUZVBLUVAWMT-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 856.6292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H6I4NaO5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 856.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)[O-])I)I)I)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 856.6292 30 0 0 0 0 0 0 0 2 -1