EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8738M34B4Y
EPA CompTox	DTXSID40191300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8738M34B4Y

EPA CompTox

DTXSID40191300


InChI Key	IGSPYLOKMDUVEX-UHFFFAOYSA-N
Smiles	CCN(C(=O)CCC(O)=O)c1c(I)cc(I)c(NC)c1I
InChI	InChI=1S/C13H15I3N2O3/c1-3-18(9(19)4-5-10(20)21)13-8(15)6-7(14)12(17-2)11(13)16/h6,17H,3-5H2,1-2H3,(H,20,21)

InChI Key

IGSPYLOKMDUVEX-UHFFFAOYSA-N

Smiles

CCN(C(=O)CCC(O)=O)c1c(I)cc(I)c(NC)c1I

InChI

InChI=1S/C13H15I3N2O3/c1-3-18(9(19)4-5-10(20)21)13-8(15)6-7(14)12(17-2)11(13)16/h6,17H,3-5H2,1-2H3,(H,20,21)

Property Name	Value
Molecular Formula	C13H15I3N2O3
Molecular Weight	627.82
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	69.64
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H15I3N2O3

Molecular Weight

627.82

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

69.64

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	37863-70-0
NORMAN SUSDAT
FDA SRS	8738M34B4Y

Resources

Reference

CAS NUMBER

37863-70-0

NORMAN SUSDAT

FDA SRS

8738M34B4Y

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

IOSUMETIC ACID

Structure

Physicochemical Descriptors

Cross References