EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3EL4NLE563
EPA CompTox	DTXSID20229579

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3EL4NLE563

EPA CompTox

DTXSID20229579


InChI Key	KZYHGCLDUQBASN-UHFFFAOYSA-N
Smiles	OCCN(CCO)C(=O)c1c(I)c(C(=O)N(CCO)CCO)c(I)c(C(=O)N(CCO)CCO)c1I
InChI	InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2

InChI Key

KZYHGCLDUQBASN-UHFFFAOYSA-N

Smiles

OCCN(CCO)C(=O)c1c(I)c(C(=O)N(CCO)CCO)c(I)c(C(=O)N(CCO)CCO)c1I

InChI

InChI=1S/C21H30I3N3O9/c22-16-13(19(34)25(1-7-28)2-8-29)17(23)15(21(36)27(5-11-32)6-12-33)18(24)14(16)20(35)26(3-9-30)4-10-31/h28-33H,1-12H2

Property Name	Value
Molecular Formula	C21H30I3N3O9
Molecular Weight	848.91
AlogP	-1.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	182.31
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C21H30I3N3O9

Molecular Weight

848.91

AlogP

-1.22

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

182.31

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	79211-10-2
NORMAN SUSDAT
FDA SRS	3EL4NLE563
PubChem	60911
ChemSpider	54884.0

Resources

Reference

CAS NUMBER

79211-10-2

NORMAN SUSDAT

FDA SRS

3EL4NLE563

PubChem

60911

ChemSpider

54884.0

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

IOSIMIDE

Structure

Physicochemical Descriptors

Cross References