31356 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 35 35 35 35 35 35 15 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 1 1 1 2 3 4 5 6 7 7 7 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 15 16 17 18 19 20 8 9 10 11 12 13 14 15 21 22 16 23 24 17 25 26 18 27 19 28 20 29 30 31 32 33 34 35 1 1 1 1 1 1 1 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 15 1 12 18 27 3 1 16 2 13 19 28 3 1 17 3 14 20 29 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 3.732 8.9282 4.8301 2 10.6603 5.8301 6.3301 5.4641 7.1962 5.8301 6.8301 4.5981 8.0622 6.3301 3.732 8.9282 5.8301 2.866 9.7942 6.3301 4.9966 4.1996 7.6636 8.4607 6.8051 6.8051 4.269 9.4651 5.5201 3.2646 2.4675 9.3957 10.1928 6.8051 6.8051 -2.9151 0.0849 1.183 -1.9151 -0.9151 2.9151 -1.4151 -1.9151 -0.9151 -0.549 -2.2811 -1.4151 -1.4151 0.317 -1.9151 -0.9151 1.183 -1.4151 -1.4151 2.049 -0.9401 -0.9401 -1.89 -1.89 -0.0815 0.7155 -2.2251 -0.6051 1.72 -0.9401 -0.9401 -1.89 -1.89 1.6505 2.4476 3 3 3 15 16 17 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 255 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371C0703802001C00000000000000000000000000000000000000000000000000000000001A0040002001C800A080020000000001100040000000800000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(2,3-dibromopropyl) phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid tris(2,3-dibromopropyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(2,3-dibromopropyl) phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris(2,3-dibromopropyl) phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tris[2,3-bis(bromanyl)propyl] phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 phosphoric acid tris(2,3-dibromopropyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PQYJRMFWJJONBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 697.57467 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H15Br6O4P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 697.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 691.58082 20 3 0 3 0 0 0 0 1 -1