EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	61O17612T5
EPA CompTox	DTXSID1023156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

61O17612T5

EPA CompTox

DTXSID1023156


InChI Key	BEOPKOVJYWMVEA-UHFFFAOYSA-N
Smiles	[Na+].I[C-]1C=NC(=S)NC1=O
InChI	InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)

InChI Key

BEOPKOVJYWMVEA-UHFFFAOYSA-N

Smiles

[Na+].I[C-]1C=NC(=S)NC1=O

InChI

InChI=1S/C4H3IN2OS/c5-2-1-6-4(9)7-3(2)8/h1-2H,(H,7,8,9)

Property Name	Value
Molecular Formula	C4H3I1N2O1S1
Molecular Weight	253.9
AlogP	1.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	44.95
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H3I1N2O1S1

Molecular Weight

253.9

AlogP

1.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

44.95

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	5984-97-4
NORMAN SUSDAT
FDA SRS	61O17612T5

Resources

Reference

CAS NUMBER

5984-97-4

NORMAN SUSDAT

FDA SRS

61O17612T5

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

IODOTHIOURACIL

Structure

Physicochemical Descriptors

Cross References