METRIZOATE SODIUM

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: O65Q227UIC

Structure
InChI Key UKIYDXCFKFLIMU-UHFFFAOYSA-M
Smile CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+]
InChI
InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10I3N2NaO4
Molecular Weight 649.92
AlogP 3.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 86.71
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEBI 31730
ChEMBL CHEMBL1200423
EPA CompTox DTXSID4048270
FDA SRS O65Q227UIC
PubChem 23675747
SureChEMBL SCHEMBL636612
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