EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3LGR5S8101
EPA CompTox	DTXSID10198023

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3LGR5S8101

EPA CompTox

DTXSID10198023


InChI Key	HHFIATHHSBFCBY-UHFFFAOYSA-N
Smiles	CNC(=O)CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(=O)C)c1I
InChI	InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)

InChI Key

HHFIATHHSBFCBY-UHFFFAOYSA-N

Smiles

CNC(=O)CNC(=O)c1c(I)c(C(=O)O)c(I)c(NC(=O)C)c1I

InChI

InChI=1S/C13H12I3N3O5/c1-4(20)19-11-9(15)6(12(22)18-3-5(21)17-2)8(14)7(10(11)16)13(23)24/h3H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)

Property Name	Value
Molecular Formula	C13H12I3N3O5
Molecular Weight	670.79
AlogP	3.7
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	135.07
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H12I3N3O5

Molecular Weight

670.79

AlogP

3.7

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

135.07

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	49755-67-1
NORMAN SUSDAT
FDA SRS	3LGR5S8101
PubChem	65437
ChemSpider	58900.0

Resources

Reference

CAS NUMBER

49755-67-1

NORMAN SUSDAT

FDA SRS

3LGR5S8101

PubChem

65437

ChemSpider

58900.0

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, 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

IOGLICIC ACID

Structure

Physicochemical Descriptors

Cross References