TYROPANOATE SODIUM

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Salt-form
UNII XRJ0P5FAYO
EPA CompTox DTXSID2023729

Structure

InChI Key KTVKGXZZBQCBGD-UHFFFAOYSA-M
Smiles CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)[O-])c1I.[Na+]
InChI
InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H17I3NNaO3
Molecular Weight 663.01
AlogP 4.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 66.4
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEBI 32273
ChEMBL CHEMBL1200899
FDA SRS XRJ0P5FAYO
PubChem 541384
SureChEMBL SCHEMBL104929
CONTENTS