EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3EK8532DZV
EPA CompTox	DTXSID50209985

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3EK8532DZV

EPA CompTox

DTXSID50209985


InChI Key	WEVJJMPVVFNAHZ-RRKCRQDMSA-N
Smiles	Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](CO)O1
InChI	InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

InChI Key

WEVJJMPVVFNAHZ-RRKCRQDMSA-N

Smiles

Nc1nc(=O)n(cc1I)[C@H]1C[C@H](O)[C@@H](CO)O1

InChI

InChI=1S/C9H12IN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1

Property Name	Value
Molecular Formula	C9H12I1N3O4
Molecular Weight	352.99
AlogP	-0.69
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	111.59
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H12I1N3O4

Molecular Weight

352.99

AlogP

-0.69

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

111.59

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	611-53-0
NORMAN SUSDAT
FDA SRS	3EK8532DZV
PubChem	65050
ChemSpider	58561.0

Resources

Reference

CAS NUMBER

611-53-0

NORMAN SUSDAT

FDA SRS

3EK8532DZV

PubChem

65050

ChemSpider

58561.0

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

IBACITABINE

Structure

Physicochemical Descriptors

Cross References