EcoDrugPlus


Trade Names	CHOLEBRINE
Synonyms	Cholebrine Iocetamic acid MP-620
Status
Molecule Category	Free-form
ATC	V08AC07
UNII	FA675Q0E3E
EPA CompTox	DTXSID2023149

Trade Names

CHOLEBRINE

Synonyms

Cholebrine

Iocetamic acid

MP-620

Status

Molecule Category

Free-form

ATC

V08AC07

UNII

FA675Q0E3E

EPA CompTox

DTXSID2023149


InChI Key	GSVQIUGOUKJHRC-UHFFFAOYSA-N
Smiles	CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
InChI	InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

InChI Key

GSVQIUGOUKJHRC-UHFFFAOYSA-N

Smiles

CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I

InChI

InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

Property Name	Value
Molecular Formula	C12H13I3N2O3
Molecular Weight	613.96
AlogP	3.16
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	83.63
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H13I3N2O3

Molecular Weight

613.96

AlogP

3.16

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

83.63

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

20.0

Resources	Reference
ChEBI	91662
ChEMBL	CHEMBL1200770
DrugBank	DB09403
DrugCentral	1451
FDA SRS	FA675Q0E3E
PubChem	27648
SureChEMBL	SCHEMBL38499

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

IOCETAMIC ACID

Structure

Physicochemical Descriptors

Cross References