16698 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 15 15 15 8 8 8 8 8 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 8 9 13 13 13 14 14 15 15 16 16 4 5 10 14 6 7 11 15 8 9 12 16 23 24 25 26 27 28 14 15 16 17 18 19 20 21 22 1 1 2 1 1 1 2 1 1 1 2 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 3.31 5.9081 3.31 3.81 2.444 6.7741 6.4081 3.31 2.31 2.81 5.4081 4.31 4.176 4.176 5.042 3.31 4.3881 4.7866 5.4406 4.6435 2.6994 3.098 3.5 2.444 7.311 6.0981 2.7731 2 -1.4535 0.0465 1.5465 -2.3195 -1.9535 -0.4535 0.9125 2.5465 1.5465 -0.5875 -0.8195 1.5465 0.0465 -0.9535 0.5465 0.5465 -1.5361 -0.8459 1.0214 1.0214 0.6541 -0.0361 -2.8565 -2.5735 -0.1435 1.4494 2.8565 1.0095 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0423C030000000000000000000000000000000000000000000000000000000000000014080008200000000000040000030000100040000000800000000000000000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [bis(phosphonomethyl)amino]methylphosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YDONNITUKPKTIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -7.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.97249195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H12NO9P3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.05 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 176 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.97249195 16 0 0 0 0 0 0 0 1 1