104751 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 8 8 8 8 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 15 21 16 22 31 55 32 56 33 57 34 58 31 32 33 34 13 17 18 14 19 20 15 23 16 24 25 26 31 35 36 32 37 38 33 39 40 34 41 42 22 43 44 45 46 27 47 28 48 29 49 30 50 29 51 30 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8.9282 6.3301 13.2583 8.9282 2 6.3301 12.3923 10.6603 2.866 4.5981 10.6603 4.5981 10.6603 4.5981 9.7942 5.4641 11.5263 9.7942 3.732 5.4641 8.0622 7.1962 11.5263 3.732 9.7942 5.4641 11.5263 3.732 10.6603 4.5981 12.3923 9.7942 2.866 5.4641 11.9248 11.1278 9.1836 9.5822 3.3335 4.1306 6.0747 5.6762 7.6636 8.4607 7.5947 6.7976 12.0632 3.1951 9.2573 6.001 12.0632 3.1951 10.6603 4.5981 13.7953 8.9282 2 6.3301 0.25 -0.25 1.75 3.25 -1.75 -3.25 0.25 3.25 -0.25 -3.25 1.25 -1.25 0.25 -0.25 -0.25 0.25 1.75 1.75 -1.75 -1.75 -0.25 0.25 -0.25 0.25 -1.25 1.25 -1.25 1.25 -1.75 1.75 1.25 2.75 -1.25 -2.75 2.225 2.225 1.8577 1.1674 -2.225 -2.225 -1.8577 -1.1674 -0.7249 -0.7249 0.7249 0.7249 0.06 -0.06 -1.56 1.56 -1.56 1.56 -2.37 2.37 1.44 3.87 -2.37 -3.87 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 15 16 23 24 25 26 27 28 15 23 16 24 25 26 27 28 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 613 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E0000080000080CE1900630CE83000600880024D248008208002122000888008F6C880F2622C4B1BB873828E4C011DAE8079040000000000000000010000000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-<I>N</I>-(carboxymethyl)anilino]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]phenoxy]ethoxy]phenyl]-(2-hydroxy-2-oxoethyl)amino]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTEDXVNDVHYDQW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.14309497 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 174 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.14309497 34 0 0 0 0 0 0 0 1 -1