103012 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 24 8 8 8 8 8 8 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 -1 3 -1 4 -1 2 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 23 24 25 23 24 25 11 17 23 32 12 18 24 33 13 19 25 34 14 35 36 15 37 38 16 39 40 20 41 42 21 43 44 22 45 46 26 47 48 27 49 50 28 51 52 29 53 54 30 55 56 31 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 1 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 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 1 1 1 1 8 11 17 23 32 3 1 9 12 18 24 33 3 1 10 13 19 25 34 3 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 7.1962 7.1962 8.0622 6.3301 5.4641 8.9282 7.1962 6.3301 9.7942 5.4641 5.4641 10.6603 4.5981 5.4641 11.5263 3.732 7.1962 9.7942 5.4641 4.5981 12.3923 2.866 6.3301 8.9282 6.3301 7.1962 10.6603 4.5981 4.5981 13.2583 2 6.8671 9.2573 5.4641 5.252 4.8535 10.2617 11.0588 4.1996 4.9966 5.6762 6.0747 11.9248 11.1278 4.1306 3.3335 7.8067 7.4082 9.5822 9.1836 6.0747 5.6762 4.386 3.9875 11.9938 12.7908 2.4675 3.2646 6.5762 7.1962 7.8162 10.9703 11.1972 10.3503 4.9081 4.0611 4.2881 3.9781 4.5981 5.2181 13.5683 13.7953 12.9483 2.31 1.4631 1.69 1 0 1.5 1.5 0 0 3 -1.5 1.5 3 -2 1 2.5 -3 1.5 3 -2 2.5 4 -3.5 1 2.5 -0.5 1 2.5 -3 3 4.5 -4.5 1.5 3 -1.19 1.81 2.38 -1.4174 -2.1077 0.5251 0.5251 2.025 2.025 -3.5826 -2.8923 1.975 1.975 3.475 3.475 -2.1077 -1.4174 3.0826 2.3923 3.8923 4.5826 -2.9174 -3.6077 0.5251 0.5251 2.025 2.025 -3 -3.62 -3 2.4631 3.31 3.5369 5.0369 4.81 3.9631 -4.5 -5.12 -4.5 0.9631 1.81 2.0369 3.5369 3.31 2.4631 3 3 3 8 9 10 17 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 93.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000800000000000000000000000000000000000000000000000000000001A00000000000D0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromic;2-ethylhexanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromium(3+);2-ethylhexanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromium(3+);2-ethylhexanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromium(3+);2-ethylhexanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromium(3+);2-ethylhexanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 chromic;2-ethylhexanoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C8H16O2.Cr/c3*1-3-5-6-7(4-2)8(9)10;/h3*7H,3-6H2,1-2H3,(H,9,10);/q;;;+3/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WBKDDMYJLXVBNI-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.262119 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H45CrO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cr+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cr+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 481.262119 31 3 0 3 0 0 0 0 4 -1