58918089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 22 15 15 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 8 11 11 11 12 12 13 13 13 4 5 6 6 7 8 9 7 10 13 11 18 12 19 20 21 12 14 15 16 17 22 23 24 6 6 6 1 1 1 2 1 2 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 4.5981 3.732 2.866 5.4071 3.7891 4.5981 2.866 4.232 3.232 3.732 5.0981 4.0981 2 5.7045 5.0333 4.1629 3.4916 5.9967 3.1994 5.135 4.852 1.69 1.4631 2.31 0.9806 -0.5194 -2.0194 1.5684 1.5684 -0.0194 -1.0194 -1.3854 0.3466 -2.5194 2.5194 2.5194 -2.5194 2.6483 3.136 3.136 2.6483 1.3768 1.3768 -0.3294 -1.3854 -1.9825 -2.8294 -3.0564 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0403803000002000000000000000000000120000000000000000000000000000000001A08000820000000A080020200000002100040000000800000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;methyl-oxo-phosphonooxy-phosphonium;titanium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;methyl-oxo-phosphonooxyphosphonium;titanium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;methyl-oxo-phosphonooxyphosphanium;titanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;methyl-oxo-phosphonooxyphosphanium;titanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethane-1,2-diol;methyl-oxidanylidene-phosphonooxy-phosphanium;titanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethylene glycol;keto-methyl-phosphonooxy-phosphonium;titanium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C2H6O2.CH4O5P2.Ti/c3-1-2-4;1-7(2)6-8(3,4)5;/h3-4H,1-2H2;1H3,(H-,3,4,5);/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCAYORZDZMXQLN-UHFFFAOYSA-O Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.9459424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C3H11O7P2Ti+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.93 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[P+](=O)OP(=O)(O)O.C(CO)O.[Ti] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[P+](=O)OP(=O)(O)O.C(CO)O.[Ti] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 268.9459424 13 0 0 0 0 0 0 0 3 -1