EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IP251KPI8E
EPA CompTox	DTXSID00177786

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IP251KPI8E

EPA CompTox

DTXSID00177786


InChI Key	OZKKEKFKXIOSIV-UHFFFAOYSA-N
Smiles	O=C(O)C1=C(I)C(NC(=O)CCS(=O)(=O)CCC(=O)NC=2C(I)=C(C(=O)O)C(I)=C(C2I)N(C(=O)C)CC)=C(I)C(=C1I)N(C(=O)C)CC
InChI	InChI=1/C28H28I6N4O10S/c1-5-37(11(3)39)25-19(31)15(27(43)44)17(29)23(21(25)33)35-13(41)7-9-49(47,48)10-8-14(42)36-24-18(30)16(28(45)46)20(32)26(22(24)34)38(6-2)12(4)40/h5-10H2,1-4H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)

InChI Key

OZKKEKFKXIOSIV-UHFFFAOYSA-N

Smiles

O=C(O)C1=C(I)C(NC(=O)CCS(=O)(=O)CCC(=O)NC=2C(I)=C(C(=O)O)C(I)=C(C2I)N(C(=O)C)CC)=C(I)C(=C1I)N(C(=O)C)CC

InChI

InChI=1/C28H28I6N4O10S/c1-5-37(11(3)39)25-19(31)15(27(43)44)17(29)23(21(25)33)35-13(41)7-9-49(47,48)10-8-14(42)36-24-18(30)16(28(45)46)20(32)26(22(24)34)38(6-2)12(4)40/h5-10H2,1-4H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)

Property Name	Value
Molecular Formula	C28H28I6N4O10S
Molecular Weight	1373.58
AlogP	7.53
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	214.54
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C28H28I6N4O10S

Molecular Weight

1373.58

AlogP

7.53

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

214.54

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	23205-04-1
NORMAN SUSDAT
FDA SRS	IP251KPI8E
PubChem	44557

Resources

Reference

CAS NUMBER

23205-04-1

NORMAN SUSDAT

FDA SRS

IP251KPI8E

PubChem

44557

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

IOSULAMIDE

Structure

Physicochemical Descriptors

Cross References