EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K14QCG5ZNY
EPA CompTox	DTXSID6091552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K14QCG5ZNY

EPA CompTox

DTXSID6091552


InChI Key	DSVUBXQDJGJGIC-UHFFFAOYSA-N
Smiles	[Na+].[Na+].[O-]c1ccc2c(Oc3c(I)c([O-])ccc3C24OC(=O)c5ccccc45)c1I
InChI	InChI=1S/C20H10I2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2

InChI Key

DSVUBXQDJGJGIC-UHFFFAOYSA-N

Smiles

[Na+].[Na+].[O-]c1ccc2c(Oc3c(I)c([O-])ccc3C24OC(=O)c5ccccc45)c1I

InChI

InChI=1S/C20H10I2O5.2Na/c21-15-13(23)7-5-11-17(15)26-18-12(6-8-14(24)16(18)22)20(11)10-4-2-1-3-9(10)19(25)27-20;;/h1-8,23-24H;;/q;2*+1/p-2

Property Name	Value
Molecular Formula	C20H10I2O5
Molecular Weight	627.83
AlogP	-2.38
Hydrogen Bond Acceptor	5.0
Polar Surface Area	81.65
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H10I2O5

Molecular Weight

627.83

AlogP

-2.38

Hydrogen Bond Acceptor

5.0

Polar Surface Area

81.65

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	33239-19-9
NORMAN SUSDAT
FDA SRS	K14QCG5ZNY
PubChem	92311
ChemSpider	83340.0

Resources

Reference

CAS NUMBER

33239-19-9

NORMAN SUSDAT

FDA SRS

K14QCG5ZNY

PubChem

92311

ChemSpider

83340.0

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

CI 45425

Structure

Physicochemical Descriptors

Cross References