EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2M3055079H
EPA CompTox	DTXSID0045755

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2M3055079H

EPA CompTox

DTXSID0045755


InChI Key	ODZBBRURCPAEIQ-PIXDULNESA-N
Smiles	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O
InChI	InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

InChI Key

ODZBBRURCPAEIQ-PIXDULNESA-N

Smiles

OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O

InChI

InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

Property Name	Value
Molecular Formula	C11H13Br1N2O5
Molecular Weight	332.0
AlogP	-0.04
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	104.81
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H13Br1N2O5

Molecular Weight

332.0

AlogP

-0.04

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

104.81

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	69304-47-8
NORMAN SUSDAT
FDA SRS	2M3055079H
PubChem	446727
ChemSpider	394011.0

Resources

Reference

CAS NUMBER

69304-47-8

NORMAN SUSDAT

FDA SRS

2M3055079H

PubChem

446727

ChemSpider

394011.0

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

BRIVUDINE

Structure

Physicochemical Descriptors

Cross References