45346 <common-name>pamidronic acid</common-name> <description nil="true"/> <cas>199739-10-1</cas> <pubchem-id>23724979</pubchem-id> <chemical-formula>C39H57FN4O4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T11:54:42Z</created-at> <updated-at type="dateTime">2026-05-14T16:25:10Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB00282</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@]1(CCCN2C(=O)C(CCN3CCC(CC3)C3=NOC4=C3C=CC(F)=C4)=C(C)N=C12)OC(=O)CCCCCCCCCCCCCCC</moldb-smiles> <moldb-formula>C39H57FN4O4</moldb-formula> <moldb-inchi>InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1</moldb-inchi> <moldb-inchikey>VOMKSBFLAZZBOW-UUWRZZSWSA-N</moldb-inchikey> <moldb-average-mass type="decimal">664.907</moldb-average-mass> <moldb-mono-mass type="decimal">664.436384494</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-4.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4512</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044241</chemdb-id> <dsstox-id>DTXSID4023414</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>UBA</stoff-ident-origin> <stoff-ident-id>SI00005403</stoff-ident-id> <susdat-id>NS00005631</susdat-id> <iupac>(3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid</iupac> <moldb-polar-surface-area>88.24000000000001</moldb-polar-surface-area> <moldb-refractivity>189.63279999999997</moldb-refractivity> <moldb-polarizability>80.20289346369243</moldb-polarizability> <moldb-rotatable-bond-count>20</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>8.763167346600193</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>5</moldb-number-of-rings> <moldb-alogps-logp>8.12</moldb-alogps-logp> <moldb-alogps-logs>-4.98</moldb-alogps-logs> <moldb-alogps-solubility>7.04e-03 g/l</moldb-alogps-solubility> </compound>