Structure

InChI Key LWYLQNWMSGFCOZ-UHFFFAOYSA-L
Smile CC(C)c1cccc(C(C)C)c1OCOP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19Na2O5P
Molecular Weight 332.24
AlogP 3.38
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 75.99
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Colonic Polyps 3 D003111 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL2021422
EPA CompTox DTXSID10180504
FDA SRS 30868AY0IF
PharmGKB PA165958389