EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7D6XWX076T
EPA CompTox	DTXSID40869032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7D6XWX076T

EPA CompTox

DTXSID40869032


InChI Key	IUNJANQVIJDFTQ-UHFFFAOYSA-N
Smiles	COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
InChI	InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

InChI Key

IUNJANQVIJDFTQ-UHFFFAOYSA-N

Smiles

COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

InChI

InChI=1S/C20H28I3N3O9/c1-9(29)26(5-12(32)8-35-2)18-16(22)13(19(33)24-3-10(30)6-27)15(21)14(17(18)23)20(34)25-4-11(31)7-28/h10-12,27-28,30-32H,3-8H2,1-2H3,(H,24,33)(H,25,34)

Property Name	Value
Molecular Formula	C20H28I3N3O9
Molecular Weight	834.9
AlogP	0.18
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	13.0
Polar Surface Area	195.87
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H28I3N3O9

Molecular Weight

834.9

AlogP

0.18

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

13.0

Polar Surface Area

195.87

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	89797-00-2
NORMAN SUSDAT
FDA SRS	7D6XWX076T

Resources

Reference

CAS NUMBER

89797-00-2

NORMAN SUSDAT

FDA SRS

7D6XWX076T

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

IOPENTOL

Structure

Physicochemical Descriptors

Cross References