EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77LCP7CU0D
EPA CompTox	DTXSID8068090

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77LCP7CU0D

EPA CompTox

DTXSID8068090


InChI Key	VTUDATOSQGYWML-UHFFFAOYSA-N
Smiles	Brc1c[nH]c(=O)nc1
InChI	InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

InChI Key

VTUDATOSQGYWML-UHFFFAOYSA-N

Smiles

Brc1c[nH]c(=O)nc1

InChI

InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

Property Name	Value
Molecular Formula	C4H3Br1N2O1
Molecular Weight	173.94
AlogP	0.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.01
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H3Br1N2O1

Molecular Weight

173.94

AlogP

0.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.01

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	38353-06-9
NORMAN SUSDAT
FDA SRS	77LCP7CU0D
PubChem	101494
ChemSpider	61686.0

Resources

Reference

CAS NUMBER

38353-06-9

NORMAN SUSDAT

FDA SRS

77LCP7CU0D

PubChem

101494

ChemSpider

61686.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2(1H)-PYRIMIDINONE, 5-BROMO-

Structure

Physicochemical Descriptors

Cross References