70637199 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 18 18 18 19 19 20 20 20 22 22 22 23 23 24 24 24 25 25 18 21 16 37 17 38 19 41 16 17 21 24 46 25 47 11 12 16 13 17 14 26 15 27 15 28 29 19 30 31 32 33 21 22 23 34 35 36 39 40 25 42 43 44 45 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 43 44 45 46 47 8.807 7.0749 10.539 6.2089 7.9409 8.807 9.673 0.5369 3.135 8.807 9.673 8.807 10.539 9.673 10.539 7.9409 9.673 7.9409 7.0749 10.539 9.673 11.405 10.539 1.403 2.269 8.27 11.0759 9.673 11.0759 7.5424 8.3395 7.4734 6.6764 11.095 11.942 11.715 6.538 10.539 11.0759 10.0021 5.672 1.0044 1.8015 2.6675 1.8705 0 3.672 1.5 6.93 8.93 1 8.43 8.93 0 5.025 4.525 6.93 7.43 5.93 6.93 5.43 5.93 7.43 8.43 1 1.5 1.5 1 1 2.5 4.525 5.025 5.62 7.24 4.81 5.62 0.5251 0.5251 1.975 1.975 0.4631 0.69 1.5369 7.24 9.55 2.81 2.81 1.31 4.05 4.05 5.5 5.5 4.715 4.835 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802320880000600880220D208000200002400000888010008C809363280351082710024C0010BB987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;2-methyl-2-propenoic acid 2-hydroxyethyl ester;phthalic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene glycol;2-methylacrylic acid 2-hydroxyethyl ester;phthalic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6O4.C6H10O3.C2H6O2/c9-7(10)5-3-1-2-4-6(5)8(11)12;1-5(2)6(8)9-4-3-7;3-1-2-4/h1-4H,(H,9,10)(H,11,12);7H,1,3-4H2,2H3;3-4H,1-2H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBFRMXZDAQKENK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.12638228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C)C(=O)OCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.12638228 25 0 0 0 0 0 0 0 3 -1