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disodium (4-methoxyphenoxy)(oxido)phosphinecarboxylate oxide ID: ALA90954
PubChem CID: 13077918
Max Phase: Preclinical
Molecular Formula: C8H7Na2O6P
Molecular Weight: 232.13
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(OP(=O)([O-])C(=O)[O-])cc1.[Na+].[Na+]
Standard InChI: InChI=1S/C8H9O6P.2Na/c1-13-6-2-4-7(5-3-6)14-15(11,12)8(9)10;;/h2-5H,1H3,(H,9,10)(H,11,12);;/q;2*+1/p-2
Standard InChI Key: QDIDUOSAQJRUJI-UHFFFAOYSA-L
Molfile:
RDKit 2D
17 15 0 0 0 0 0 0 0 0999 V2000
2.1167 -6.0667 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
2.0417 -4.5667 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -4.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 -4.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -5.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0417 -3.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0417 -5.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4417 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -4.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -3.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1417 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2417 -2.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 -2.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8375 -5.1917 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
3 2 1 0
4 2 1 0
5 2 1 0
6 2 2 0
7 3 1 0
8 3 2 0
9 4 1 0
10 13 1 0
11 9 2 0
12 9 1 0
13 12 2 0
14 11 1 0
15 10 1 0
16 15 1 0
14 10 2 0
M CHG 4 1 1 5 -1 7 -1 17 1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 232.13Molecular Weight (Monoisotopic): 232.0137AlogP: 1.94#Rotatable Bonds: 4Polar Surface Area: 93.06Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 0.06CX Basic pKa: ┄CX LogP: 1.17CX LogD: -4.59Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.77Np Likeness Score: 0.21
References 1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G.. (1983) Synthesis of esters of phosphonoformic acid and their antiherpes activity., 26 (2): [PMID:6298425 ] [10.1021/jm00356a028 ]