68769283 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 35 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 8 8 9 9 10 10 11 12 13 13 14 15 15 15 16 16 16 11 5 6 7 8 8 21 12 15 24 25 9 17 10 11 12 18 13 14 14 19 20 16 22 23 26 27 28 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 8 2 3 9 17 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 2 4.5981 2.866 5.4641 5.4641 4.0981 5.0981 3.732 3.732 4.5981 2.866 4.5981 2.866 3.732 5.4641 6.3301 3.732 5.135 2.3291 3.732 2.866 4.8535 5.252 5.4641 4.4081 6.0201 6.8671 6.6401 0.2985 1.7985 1.7985 -1.7015 2.2985 2.6645 0.9325 1.2985 0.2985 -0.2015 -0.2015 -1.2015 -1.2015 -1.7015 -2.7015 -3.2015 1.9185 0.1085 -1.5115 -2.3215 2.4185 -2.5938 -3.2841 2.9185 3.2015 -3.7384 -3.5115 -2.6645 3 8 8 8 8 8 8 8 9 9 10 11 12 13 3 10 11 12 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703802001000000000000000000000000000000000300000000000000000010000001A0840082001AC04A898023206800006108042204200800208002020040888000608A80C362284311A827820A4C01108BA17C0C0300E00100100000080000020020000010000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxy-phenyl)-hydroxy-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxyphenyl)-hydroxymethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromanyl-5-ethoxy-phenyl)-oxidanyl-methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-bromo-5-ethoxy-phenyl)-hydroxy-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H12BrO5P/c1-2-15-6-3-4-8(10)7(5-6)9(11)16(12,13)14/h3-5,9,11H,2H2,1H3,(H2,12,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BHQUXPIMRNSRDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.96057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H12BrO5P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.07 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)Br)C(O)P(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC(=C(C=C1)Br)C(O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.96057 16 1 0 1 0 0 0 0 1 -1