EcoDrugPlus


Synonyms	Iobenguane sulfate i 131 Iobenguane sulfate i-131 Iobenguane sulphate i 131 Iobenguane sulphate i-131 M131ibg
Status
Molecule Category	Salt-form
UNII	M575VKV19N

Synonyms

Iobenguane sulfate i 131

Iobenguane sulfate i-131

Iobenguane sulphate i 131

Iobenguane sulphate i-131

M131ibg

Status

Molecule Category

Salt-form

UNII

M575VKV19N


InChI Key	XNACDNPGABUBFR-GNPGNDBSSA-N
Smiles	N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O
InChI	InChI=1S/2C8H10IN3.H2O4S/c29-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h21-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9+4;

InChI Key

XNACDNPGABUBFR-GNPGNDBSSA-N

Smiles

N=C(N)NCc1cccc([131I])c1.N=C(N)NCc1cccc([131I])c1.O=S(=O)(O)O

InChI

InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i2*9+4;

Property Name	Value
Molecular Formula	C16H22I2N6O4S
Molecular Weight	656.27
AlogP	1.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	61.9
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C16H22I2N6O4S

Molecular Weight

656.27

AlogP

1.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

61.9

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
ChEMBL	CHEMBL3989511
FDA SRS	M575VKV19N

Resources

Reference

ChEMBL

CHEMBL3989511

FDA SRS

M575VKV19N

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

IOBENGUANE SULFATE I 131

Structure

Physicochemical Descriptors

Cross References