IOVERSOL


Trade Names	OPTIRAY 160 OPTIRAY 240 OPTIRAY 300 OPTIRAY 320 OPTIRAY 350
Synonyms	Ioversol MP 328 MP-328 Optiray Optiray 160 Optiray 240 Optiray 300 Optiray 320 Optiray 350
Status
Molecule Category	UNKNOWN
ATC	V08AB07
UNII	N3RIB7X24K
EPA CompTox	DTXSID2045521


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

Structure


InChI Key	AMDBBAQNWSUWGN-UHFFFAOYSA-N
Smiles	O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I
InChI	InChI=1S/C18H24I3N3O9/c19-13-11(17(32)22-3-8(29)5-26)14(20)16(24(1-2-25)10(31)7-28)15(21)12(13)18(33)23-4-9(30)6-27/h8-9,25-30H,1-7H2,(H,22,32)(H,23,33)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H24I3N3O9
Molecular Weight	807.11
AlogP	-2.02
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	12.0
Polar Surface Area	199.89
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	33.0

Related Entries

Cross References

Resources	Reference
ChEBI	31717
ChEMBL	CHEMBL1200614
DrugBank	DB09134
DrugCentral	1471
FDA SRS	N3RIB7X24K
PubChem	3741
SureChEMBL	SCHEMBL24711

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).