EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J9Q39HFD58
EPA CompTox	DTXSID90229581

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J9Q39HFD58

EPA CompTox

DTXSID90229581


InChI Key	YLJAKJSGUDBOHG-UHFFFAOYSA-N
Smiles	OC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
InChI	InChI=1S/C9H3I3O6/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h(H,13,14)(H,15,16)(H,17,18)

InChI Key

YLJAKJSGUDBOHG-UHFFFAOYSA-N

Smiles

OC(=O)c1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I

InChI

InChI=1S/C9H3I3O6/c10-4-1(7(13)14)5(11)3(9(17)18)6(12)2(4)8(15)16/h(H,13,14)(H,15,16)(H,17,18)

Property Name	Value
Molecular Formula	C9H3I3O6
Molecular Weight	587.71
AlogP	2.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	111.9
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H3I3O6

Molecular Weight

587.71

AlogP

2.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

111.9

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	79211-41-9
NORMAN SUSDAT
FDA SRS	J9Q39HFD58
PubChem	133178
ChemSpider	74041.0

Resources

Reference

CAS NUMBER

79211-41-9

NORMAN SUSDAT

FDA SRS

J9Q39HFD58

PubChem

133178

ChemSpider

74041.0

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

2,4,6-TRIIODOTRIMESIC ACID

Structure

Physicochemical Descriptors

Cross References