compound 6 [PMID: 7629799]   

GtoPdb Ligand ID: 3063

Synonyms: compound 3 [PMID: 8576905] [1]
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 146
Molecular weight 366.04
XLogP 1.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-]P(=O)(C(P(=O)([O-])[O-])CCCc1ccc(cc1)c1ccccc1)[O-]
Isomeric SMILES [O-]P(=O)(C(P(=O)([O-])[O-])CCCc1ccc(cc1)c1ccccc1)[O-]
InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)/p-4
InChI Key UQVFFWAGEQWWMP-UHFFFAOYSA-J
Classification
Compound class Synthetic organic
IUPAC Name
[4-(4-phenylphenyl)-1-phosphonatobutyl]phosphonate
Synonyms
compound 3 [PMID: 8576905] [1]
Database Links
ChEMBL Ligand CHEMBL87292
GtoPdb PubChem SID 135649792
PubChem CID 56947056
Search Google for chemical match using the InChIKey UQVFFWAGEQWWMP-UHFFFAOYSA-J
Search Google for chemicals with the same backbone UQVFFWAGEQWWMP
Search UniChem for chemical match using the InChIKey UQVFFWAGEQWWMP-UHFFFAOYSA-J
Search UniChem for chemicals with the same backbone UQVFFWAGEQWWMP