EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PQK2N461KJ
EPA CompTox	DTXSID5046857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PQK2N461KJ

EPA CompTox

DTXSID5046857


InChI Key	KWXCNODTHBHSIQ-UHFFFAOYSA-N
Smiles	Cc1c(c(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C)Br
InChI	InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

InChI Key

KWXCNODTHBHSIQ-UHFFFAOYSA-N

Smiles

Cc1c(c(nc(n1)NS(=O)(=O)c2ccc(cc2)N)C)Br

InChI

InChI=1S/C12H13BrN4O2S/c1-7-11(13)8(2)16-12(15-7)17-20(18,19)10-5-3-9(14)4-6-10/h3-6H,14H2,1-2H3,(H,15,16,17)

Property Name	Value
Molecular Formula	C12H13Br1N4O2S1
Molecular Weight	355.99
AlogP	2.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	97.97
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H13Br1N4O2S1

Molecular Weight

355.99

AlogP

2.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

97.97

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	116-45-0
NORMAN SUSDAT
FDA SRS	PQK2N461KJ
PubChem	8310
ChemSpider	8009.0

Resources

Reference

CAS NUMBER

116-45-0

NORMAN SUSDAT

FDA SRS

PQK2N461KJ

PubChem

8310

ChemSpider

8009.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SULFABROMOMETHAZINE

Structure

Physicochemical Descriptors

Cross References