59431440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 2 3 7 19 8 20 6 9 10 21 22 9 11 12 10 13 14 15 16 17 18 6 6 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 6.001 6.8671 5.135 9.4651 2.5369 10.3312 7.7331 4.269 8.5991 3.403 7.3346 8.1316 3.8705 4.6675 8.9976 8.2006 3.8015 3.0044 6.8671 5.135 2 10.8681 -0.56 -0.06 -0.06 -0.56 -0.56 -0.06 -0.56 -0.56 -0.06 -0.06 -1.035 -1.035 -1.035 -1.035 0.4149 0.4149 0.4149 0.4149 0.56 0.56 -0.25 -0.37 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 36.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0603800000000040000000000000000000000000000000000000000000000000000001A00000C00000000A080020000000002000000000000000000000000000000000000000110000000000000000000000100000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;ethylene glycol;2-hydroperoxyethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;ethane-1,2-diol;2-hydroperoxyethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;ethane-1,2-diol;2-hydroperoxyethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;ethane-1,2-diol;2-hydroperoxyethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;2-(dioxidanyl)ethanol;ethane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;ethylene glycol;2-hydroperoxyethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C2H6O3.C2H6O2.Cu/c3-1-2-5-4;3-1-2-4;/h3-4H,1-2H2;3-4H,1-2H2; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJJHXTKPFUAKBN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.998071 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C4H12CuO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 203.68 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C(CO)O.C(COO)O.[Cu] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C(CO)O.C(COO)O.[Cu] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 202.998071 10 0 0 0 0 0 0 0 3 -1