EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KEY8PG1BRC
EPA CompTox	DTXSID401317210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KEY8PG1BRC

EPA CompTox

DTXSID401317210


InChI Key	AGFIRQJZCNVMCW-UAKXSSHOSA-N
Smiles	O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2O
InChI	InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)

InChI Key

AGFIRQJZCNVMCW-UAKXSSHOSA-N

Smiles

O=C1NC(=O)N(C=C1Br)C2OC(CO)C(O)C2O

InChI

InChI=1/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)

Property Name	Value
Molecular Formula	C9H11BrN2O6
Molecular Weight	321.98
AlogP	-1.68
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	125.04
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C9H11BrN2O6

Molecular Weight

321.98

AlogP

-1.68

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

125.04

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	957-75-5
NORMAN SUSDAT
FDA SRS	KEY8PG1BRC
PubChem	91494

Resources

Reference

CAS NUMBER

957-75-5

NORMAN SUSDAT

FDA SRS

KEY8PG1BRC

PubChem

91494

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

5-BROMOURIDINE

Structure

Physicochemical Descriptors

Cross References