EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1JQ13K1223
EPA CompTox	DTXSID80145903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1JQ13K1223

EPA CompTox

DTXSID80145903


InChI Key	ZFQWSCZYQLPFFZ-UHFFFAOYSA-N
Smiles	Brc1nc2c([nH]1)[nH]c(=O)[nH]c2=O
InChI	InChI=1S/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

InChI Key

ZFQWSCZYQLPFFZ-UHFFFAOYSA-N

Smiles

Brc1nc2c([nH]1)[nH]c(=O)[nH]c2=O

InChI

InChI=1S/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

Property Name	Value
Molecular Formula	C5H3Br1N4O2
Molecular Weight	229.94
AlogP	0.53
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Polar Surface Area	94.92
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C5H3Br1N4O2

Molecular Weight

229.94

AlogP

0.53

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Polar Surface Area

94.92

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10357-68-3
NORMAN SUSDAT
FDA SRS	1JQ13K1223
PubChem	25198
ChemSpider	23534.0

Resources

Reference

CAS NUMBER

10357-68-3

NORMAN SUSDAT

FDA SRS

1JQ13K1223

PubChem

25198

ChemSpider

23534.0

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

8-BROMOXANTHINE

Structure

Physicochemical Descriptors

Cross References