58708341 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 22 22 8 8 8 8 8 8 8 8 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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 3 4 5 6 7 8 9 10 11 19 15 20 13 21 14 22 12 23 16 24 17 25 18 26 13 27 28 15 29 30 35 36 16 31 32 37 38 33 34 18 39 40 41 42 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 1 1 1 1 1 1 1 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 5.2181 3.486 6.0271 6.0841 4.4091 4.352 4.352 2.62 2.677 4.295 5.7181 5.2181 4.7181 3.486 6.0841 2.62 2.986 3.986 6.6335 6.7041 3.8026 3.8151 4.889 2 2.0706 4.9015 6.3245 5.6533 5.6166 4.8195 3.0875 3.8846 2.0094 2.408 4.1116 4.7829 6.6947 6.2962 3.0508 2.3796 4.5925 3.9212 -1 1 -1.5878 -0.5 -1.5878 -0.5 0.5 0.5 1.5878 1.5878 -2.5388 1 -2.5388 -1 0.5 -0.5 2.5388 2.5388 -1.7167 -0.5 -1.7167 -0.19 0.1901 0.5 1.7168 1.7167 -2.6678 -3.1554 1.475 1.475 -1.475 -1.475 -0.3923 -1.0826 -2.6678 -3.1554 0.3923 1.0826 3.1554 2.6678 2.6678 3.1554 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C00000002000000000000000000000122400000000000000000000000900000001A00000800000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol;titanium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;titanium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;titanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;titanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethane-1,2-diol;titanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene glycol;titanium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/4C2H6O2.2Ti/c4*3-1-2-4;;/h4*3-4H,1-2H2;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDIIRRWTOROZPD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.042999 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H24O8Ti2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.01 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CO)O.C(CO)O.C(CO)O.C(CO)O.[Ti].[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.042999 18 0 0 0 0 0 0 0 6 -1