EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M31FU99E3Y
EPA CompTox	DTXSID00232344

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M31FU99E3Y

EPA CompTox

DTXSID00232344


InChI Key	VXOKDLACQICQFA-UHFFFAOYSA-N
Smiles	CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1
InChI	InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

InChI Key

VXOKDLACQICQFA-UHFFFAOYSA-N

Smiles

CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCNCC)c(I)c1

InChI

InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C23H25I2N1O3
Molecular Weight	616.99
AlogP	6.2
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	51.47
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H25I2N1O3

Molecular Weight

616.99

AlogP

6.2

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

51.47

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	83409-32-9
NORMAN SUSDAT
FDA SRS	M31FU99E3Y
PubChem	104774
ChemSpider	94581.0

Resources

Reference

CAS NUMBER

83409-32-9

NORMAN SUSDAT

FDA SRS

M31FU99E3Y

PubChem

104774

ChemSpider

94581.0

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

DESETHYLAMIODARONE

Structure

Physicochemical Descriptors

Cross References