68604706 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 35 35 17 8 8 8 8 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 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 24 25 26 26 25 25 26 12 16 16 23 48 23 9 10 12 27 11 28 29 14 30 31 13 32 33 34 35 15 36 37 38 39 40 41 42 43 17 18 19 20 23 21 44 22 45 22 46 47 25 26 49 50 51 52 53 1 1 1 1 1 2 1 1 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 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 9 10 12 27 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 9.136 10.0021 12.6002 4.001 2.269 0.5369 1.403 4.8671 4.8671 5.7331 5.7331 4.001 5.7331 6.5991 6.5991 3.135 3.135 2.269 4.001 2.269 4.001 3.135 1.403 10.8681 10.0021 11.7341 5.404 4.655 4.2565 5.3346 6.1316 5.9451 6.3437 3.789 3.3905 5.521 5.1225 6.9091 7.136 6.2891 6.9091 7.136 6.2891 4.538 1.732 4.538 3.135 0 11.2666 10.4696 10.0021 11.3356 12.1327 5.091 3.591 5.091 4.12 4.12 2.12 3.62 5.62 6.62 5.12 7.12 5.12 8.12 5.62 8.62 3.62 2.62 2.12 2.12 1.12 1.12 0.62 2.62 5.091 4.591 4.591 5.93 7.2026 6.5123 4.645 4.645 6.5374 7.2277 5.7026 5.0123 8.7026 8.0123 5.0831 5.93 6.1569 8.0831 8.93 9.1569 2.43 0.81 0.81 0 2.43 5.5659 5.5659 5.211 4.1161 4.1161 3 8 8 8 8 8 8 8 17 17 18 19 20 21 10 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800041800000000000000000000000000000000300000000000000000010000001A02400800014D03A09842320880000600880220D20800020000240000088801000AE808263280351882710024C00108B987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-dibromo-3-chloropropane;2-[2-ethylhexoxy(oxo)methyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-dibromo-3-chloropropane;2-(2-ethylhexoxycarbonyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-bis(bromanyl)-3-chloranyl-propane;2-(2-ethylhexoxycarbonyl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,1-dibromo-3-chloro-propane;2-(2-ethylhexoxycarbonyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O4.C3H5Br2Cl/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18;4-3(5)1-2-6/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18);3H,1-2H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NOLCNXAPQSFPLC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.99441 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H27Br2ClO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O.C(CCl)C(Br)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.99646 26 1 0 1 0 0 0 0 2 -1