119411 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 15 8 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 9 10 14 29 15 30 16 31 14 15 16 11 17 18 12 19 20 13 21 22 14 23 24 15 25 26 16 27 28 1 1 1 1 1 1 1 1 1 2 2 2 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 6.001 9.4651 2.5369 4.269 8.5991 3.403 6.001 6.8671 5.135 6.001 7.7331 4.269 5.135 8.5991 3.403 5.135 7.2656 6.4685 5.5335 4.7365 6.2131 6.6116 7.3346 8.1316 3.8705 4.6675 4.923 4.5244 10.0021 2 4.269 1.06 1.06 1.06 -1.94 2.56 2.56 -1.94 1.56 1.56 0.06 1.06 1.06 -0.44 1.56 1.56 -1.44 2.0349 2.0349 2.0349 2.0349 -0.5226 0.1677 0.5851 0.5851 0.5851 0.5851 0.1426 -0.5477 1.37 1.37 -2.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703802000000000000000000000000000000000000000000000000000000000000001A080008000008008880000008000002200800009008000000000000000000010000000000000000000040000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(2-carboxyethyl)phosphino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(3-hydroxy-3-oxopropyl)phosphanyl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[bis(2-carboxyethyl)phosphino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PZBFGYYEXUXCOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.06062519 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H15O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CP(CCC(=O)O)CCC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CP(CCC(=O)O)CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 250.06062519 16 0 0 0 0 0 0 0 1 -1