EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GZ5XLU9D3L

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GZ5XLU9D3L


InChI Key	XQZXYNRDCRIARQ-UHFFFAOYSA-N
Smiles	CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
InChI	InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)

InChI Key

XQZXYNRDCRIARQ-UHFFFAOYSA-N

Smiles

CC(C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O

InChI

InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)

Property Name	Value
Molecular Formula	C17H22I3N3O8
Molecular Weight	776.85
AlogP	0.78
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	198.92
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C17H22I3N3O8

Molecular Weight

776.85

AlogP

0.78

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

198.92

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	60208-45-9
NORMAN SUSDAT
FDA SRS	GZ5XLU9D3L
PubChem	3734
ChemSpider	3603.0

Resources

Reference

CAS NUMBER

60208-45-9

NORMAN SUSDAT

FDA SRS

GZ5XLU9D3L

PubChem

3734

ChemSpider

3603.0

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

BRACCO 15000

Structure

Physicochemical Descriptors

Cross References