EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2TSM4WS9U4
EPA CompTox	DTXSID00177726

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2TSM4WS9U4

EPA CompTox

DTXSID00177726


InChI Key	IXYPCFPAFIVIGP-UHFFFAOYSA-N
Smiles	Cn1c2c(n(CCCBr)cn2)c(=O)n(C)c1=O
InChI	InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

InChI Key

IXYPCFPAFIVIGP-UHFFFAOYSA-N

Smiles

Cn1c2c(n(CCCBr)cn2)c(=O)n(C)c1=O

InChI

InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

Property Name	Value
Molecular Formula	C10H13Br1N4O2
Molecular Weight	300.02
AlogP	0.22
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	3.0
Polar Surface Area	61.82
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C10H13Br1N4O2

Molecular Weight

300.02

AlogP

0.22

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

3.0

Polar Surface Area

61.82

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	23146-06-7
NORMAN SUSDAT
FDA SRS	2TSM4WS9U4
PubChem	90018
ChemSpider	81264.0

Resources

Reference

CAS NUMBER

23146-06-7

NORMAN SUSDAT

FDA SRS

2TSM4WS9U4

PubChem

90018

ChemSpider

81264.0

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

7-(3-BROMOPROPYL)-3,7-DIHYDRO-1,3-DIMETHYL-1H-PURINE-2,6-DIONE

Structure

Physicochemical Descriptors

Cross References