EcoDrugPlus


Synonyms	2,3,5-Triiodo-Benzoic Acid
Molecule Category	Free-form
UNII	H575A4059Q
EPA CompTox	DTXSID4041317
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

2,3,5-Triiodo-Benzoic Acid

Molecule Category

Free-form

UNII

H575A4059Q

EPA CompTox

DTXSID4041317

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	ZMZGFLUUZLELNE-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(I)cc(I)c1I
InChI	InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

InChI Key

ZMZGFLUUZLELNE-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(I)cc(I)c1I

InChI

InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

Property Name	Value
Molecular Formula	C7H3I3O2
Molecular Weight	499.81
AlogP	3.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.29
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C7H3I3O2

Molecular Weight

499.81

AlogP

3.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.29

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	88-82-4
ChEMBL	CHEMBL115079
FDA SRS	H575A4059Q
PDB	B3I
PubChem	6948
SureChEMBL	SCHEMBL39041

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

2,3,5-TRIIODOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References