EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H59BRK500M
EPA CompTox	DTXSID3061009

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H59BRK500M

EPA CompTox

DTXSID3061009


InChI Key	KSNXJLQDQOIRIP-UHFFFAOYSA-N
Smiles	Ic1c[nH]c(=O)[nH]c1=O
InChI	InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChI Key

KSNXJLQDQOIRIP-UHFFFAOYSA-N

Smiles

Ic1c[nH]c(=O)[nH]c1=O

InChI

InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Property Name	Value
Molecular Formula	C4H3I1N2O2
Molecular Weight	237.92
AlogP	0.49
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.24
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H3I1N2O2

Molecular Weight

237.92

AlogP

0.49

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.24

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	696-07-1
NORMAN SUSDAT
FDA SRS	H59BRK500M
PubChem	69672
ChemSpider	1245.0

Resources

Reference

CAS NUMBER

696-07-1

NORMAN SUSDAT

FDA SRS

H59BRK500M

PubChem

69672

ChemSpider

1245.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,4(1H,3H)-PYRIMIDINEDIONE, 5-IODO-

Structure

Physicochemical Descriptors

Cross References