DIATRIZOIC ACID


Synonyms	Acidum amidotrizoicum Acidum amidotrizoicum, anhydrous Amidotrizoic acid Amidotrizoic acid, anhydrous Diatrizoate Diatrizoic acid NSC-262168 Odiston Urografin acid Urogranoic acid Urotrast
Status
Molecule Category	Free-form
ATC	V08AA01
UNII	5UVC90J1LK
EPA CompTox	DTXSID0044521


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	YVPYQUNUQOZFHG-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
InChI	InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C11H9I3N2O4
Molecular Weight	613.92
AlogP	3.12
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	95.5
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	20.0

Environmental Exposure

Environmental Exposure Map

Countries
Germany

Cross References

Resources	Reference
ChEBI	53691
ChEMBL	CHEMBL1201220
DrugBank	DB00271
DrugCentral	851
FDA SRS	5UVC90J1LK
Human Metabolome Database	HMDB0014416
PharmGKB	PA449281
SureChEMBL	SCHEMBL8508
ZINC	ZINC000004097476

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).