EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	85C9T4TXH2
EPA CompTox	DTXSID001021364

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

85C9T4TXH2

EPA CompTox

DTXSID001021364


InChI Key	VJUPMOPLUQHMLE-UUOKFMHZSA-N
Smiles	BrC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3O)N
InChI	InChI=1/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)

InChI Key

VJUPMOPLUQHMLE-UUOKFMHZSA-N

Smiles

BrC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3O)N

InChI

InChI=1/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)

Property Name	Value
Molecular Formula	C10H12BrN5O4
Molecular Weight	345.01
AlogP	-1.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	139.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C10H12BrN5O4

Molecular Weight

345.01

AlogP

-1.22

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

139.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2946-39-6
NORMAN SUSDAT
FDA SRS	85C9T4TXH2
PubChem	96544

Resources

Reference

CAS NUMBER

2946-39-6

NORMAN SUSDAT

FDA SRS

85C9T4TXH2

PubChem

96544

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-BROMOADENOSINE

Structure

Physicochemical Descriptors

Cross References