EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	771V8M13LT
EPA CompTox	DTXSID101024309

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

771V8M13LT

EPA CompTox

DTXSID101024309


InChI Key	ASFIRRNYUOVVLY-JVOWFEOISA-N
Smiles	CNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I
InChI	InChI=1S/C20H28I3N3O13/c1-24-18(37)6-7(21)10(25-19(38)16(35)14(33)12(31)4(29)2-27)9(23)11(8(6)22)26-20(39)17(36)15(34)13(32)5(30)3-28/h4-5,12-17,27-36H,2-3H2,1H3,(H,24,37)(H,25,38)(H,26,39)/t4-,5-,12-,13-,14+,15+,16-,17-/m1/s1

InChI Key

ASFIRRNYUOVVLY-JVOWFEOISA-N

Smiles

CNC(=O)c1c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(I)c(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1I

InChI

InChI=1S/C20H28I3N3O13/c1-24-18(37)6-7(21)10(25-19(38)16(35)14(33)12(31)4(29)2-27)9(23)11(8(6)22)26-20(39)17(36)15(34)13(32)5(30)3-28/h4-5,12-17,27-36H,2-3H2,1H3,(H,24,37)(H,25,38)(H,26,39)/t4-,5-,12-,13-,14+,15+,16-,17-/m1/s1

Property Name	Value
Molecular Formula	C20H28I3N3O13
Molecular Weight	898.88
AlogP	-2.52
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	13.0
Number of Rotational Bond	13.0
Polar Surface Area	300.07
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C20H28I3N3O13

Molecular Weight

898.88

AlogP

-2.52

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

13.0

Number of Rotational Bond

13.0

Polar Surface Area

300.07

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	63941-74-2
NORMAN SUSDAT
FDA SRS	771V8M13LT

Resources

Reference

CAS NUMBER

63941-74-2

NORMAN SUSDAT

FDA SRS

771V8M13LT

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

IOGLUCOMIDE

Structure

Physicochemical Descriptors

Cross References