EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZZU2X307FG
EPA CompTox	DTXSID401024308

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZZU2X307FG

EPA CompTox

DTXSID401024308


InChI Key	MKMHLTWTZQIVCH-UHFFFAOYSA-N
Smiles	CNC(=O)c1c(I)c(NC(=O)C(O)C(O)C(O)C(O)CO)c(I)c(N(CCO)C(C)=O)c1I
InChI	InChI=1S/C18H24I3N3O9/c1-6(27)24(3-4-25)13-10(20)8(17(32)22-2)9(19)12(11(13)21)23-18(33)16(31)15(30)14(29)7(28)5-26/h7,14-16,25-26,28-31H,3-5H2,1-2H3,(H,22,32)(H,23,33)

InChI Key

MKMHLTWTZQIVCH-UHFFFAOYSA-N

Smiles

CNC(=O)c1c(I)c(NC(=O)C(O)C(O)C(O)C(O)CO)c(I)c(N(CCO)C(C)=O)c1I

InChI

InChI=1S/C18H24I3N3O9/c1-6(27)24(3-4-25)13-10(20)8(17(32)22-2)9(19)12(11(13)21)23-18(33)16(31)15(30)14(29)7(28)5-26/h7,14-16,25-26,28-31H,3-5H2,1-2H3,(H,22,32)(H,23,33)

Property Name	Value
Molecular Formula	C18H24I3N3O9
Molecular Weight	806.86
AlogP	-0.2
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	206.87
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C18H24I3N3O9

Molecular Weight

806.86

AlogP

-0.2

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

206.87

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	63941-73-1
NORMAN SUSDAT
FDA SRS	ZZU2X307FG

Resources

Reference

CAS NUMBER

63941-73-1

NORMAN SUSDAT

FDA SRS

ZZU2X307FG

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

IOGLUCOL

Structure

Physicochemical Descriptors

Cross References