EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZJM9RZZ7QZ
EPA CompTox	DTXSID201125273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZJM9RZZ7QZ

EPA CompTox

DTXSID201125273


InChI Key	FTNNWQKXUALWMW-UHFFFAOYSA-N
Smiles	CN(CC(O)CO)C(=O)c1c(I)c(N)c(I)c(C(=O)NCC(O)CO)c1I
InChI	InChI=1S/C15H20I3N3O6/c1-21(3-7(25)5-23)15(27)9-10(16)8(11(17)13(19)12(9)18)14(26)20-2-6(24)4-22/h6-7,22-25H,2-5,19H2,1H3,(H,20,26)

InChI Key

FTNNWQKXUALWMW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C15H20I3N3O6/c1-21(3-7(25)5-23)15(27)9-10(16)8(11(17)13(19)12(9)18)14(26)20-2-6(24)4-22/h6-7,22-25H,2-5,19H2,1H3,(H,20,26)

Property Name	Value
Molecular Formula	C15H20I3N3O6
Molecular Weight	718.85
AlogP	0.17
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	159.84
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H20I3N3O6

Molecular Weight

718.85

AlogP

0.17

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

159.84

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	154361-51-0
NORMAN SUSDAT
FDA SRS	ZJM9RZZ7QZ
PubChem	57587548
ChemSpider	48059583.0

Resources

Reference

CAS NUMBER

154361-51-0

NORMAN SUSDAT

FDA SRS

ZJM9RZZ7QZ

PubChem

57587548

ChemSpider

48059583.0

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

DESMETHOXYACETYLIOPROMID

Structure

Physicochemical Descriptors

Cross References