31357 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 15 8 8 8 8 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 2 3 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 9 10 11 11 14 22 23 10 13 20 21 9 12 18 19 28 29 26 27 24 25 15 34 35 16 32 33 17 30 31 36 37 38 39 40 41 42 43 44 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 1 1 1 1 1 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 6.3301 7.1962 5.4641 5.8301 6.8301 5.8301 3.732 8.9282 8.0622 4.5981 6.3301 9.7942 2.866 6.3301 10.6603 2 5.8301 9.3267 8.5297 3.3335 4.1306 5.3552 5.3552 6.8051 6.8051 4.9966 4.1996 7.6636 8.4607 6.8051 6.8051 3.2646 2.4675 9.3957 10.1928 10.9703 11.1972 10.3503 1.69 1.4631 2.31 6.3671 5.5201 5.2932 -1.732 -1.232 -2.232 -0.866 -2.5981 0.866 -2.232 -1.232 -1.732 -1.732 0 -1.732 -1.732 1.732 -1.232 -2.232 2.5981 -0.7571 -0.7571 -2.707 -2.707 1.2646 0.4675 -0.3985 0.3985 -1.2571 -1.2571 -2.207 -2.207 1.3335 2.1306 -1.2571 -1.2571 -2.207 -2.207 -1.769 -0.9221 -0.6951 -1.6951 -2.542 -2.769 2.9081 3.135 2.2881 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 175 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0703802000000000000000000000000000000000000000000000000000000000000001A00000020000800A080020200000001100040000000800000000000000000000000000000000000000000000400000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 tributyl phosphate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 phosphoric acid tributyl ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 tributyl phosphate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 tributyl phosphate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 phosphoric acid tributyl ester InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 STCOOQWBFONSKY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 266.164696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H27O4P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 266.314142 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCOP(=O)(OCCCC)OCCCC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCOP(=O)(OCCCC)OCCCC Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 44.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 266.164696 17 0 0 0 0 0 0 0 1 1