EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4DSD895OGC
EPA CompTox	DTXSID601024778

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4DSD895OGC

EPA CompTox

DTXSID601024778


InChI Key	IWLIBARWYNRYQO-UHFFFAOYSA-N
Smiles	CN(CC(O)C(O)C(O)C(O)CO)C(=O)CN(C)C(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I
InChI	InChI=1S/C21H29I3N4O9/c1-8(30)25-17-14(22)13(15(23)18(16(17)24)26-9(2)31)21(37)28(4)6-12(34)27(3)5-10(32)19(35)20(36)11(33)7-29/h10-11,19-20,29,32-33,35-36H,5-7H2,1-4H3,(H,25,30)(H,26,31)

InChI Key

IWLIBARWYNRYQO-UHFFFAOYSA-N

Smiles

CN(CC(O)C(O)C(O)C(O)CO)C(=O)CN(C)C(=O)c1c(I)c(NC(C)=O)c(I)c(NC(C)=O)c1I

InChI

InChI=1S/C21H29I3N4O9/c1-8(30)25-17-14(22)13(15(23)18(16(17)24)26-9(2)31)21(37)28(4)6-12(34)27(3)5-10(32)19(35)20(36)11(33)7-29/h10-11,19-20,29,32-33,35-36H,5-7H2,1-4H3,(H,25,30)(H,26,31)

Property Name	Value
Molecular Formula	C21H29I3N4O9
Molecular Weight	861.91
AlogP	0.68
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	11.0
Polar Surface Area	206.95
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C21H29I3N4O9

Molecular Weight

861.91

AlogP

0.68

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

11.0

Polar Surface Area

206.95

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	97702-82-4
NORMAN SUSDAT
FDA SRS	4DSD895OGC
PubChem	65850
ChemSpider	8593571.0

Resources

Reference

CAS NUMBER

97702-82-4

NORMAN SUSDAT

FDA SRS

4DSD895OGC

PubChem

65850

ChemSpider

8593571.0

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

IOSARCOL

Structure

Physicochemical Descriptors

Cross References