EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WNW8115TM9
EPA CompTox	DTXSID8042424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WNW8115TM9

EPA CompTox

DTXSID8042424


InChI Key	NHZLNPMOSADWGC-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1
InChI	InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

InChI Key

NHZLNPMOSADWGC-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1

InChI

InChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)

Property Name	Value
Molecular Formula	C14H12N4O2S1
Molecular Weight	300.07
AlogP	1.43
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	101.2
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H12N4O2S1

Molecular Weight

300.07

AlogP

1.43

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

101.2

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	59-40-5
NORMAN SUSDAT
FDA SRS	WNW8115TM9
PubChem	5338
ChemSpider	5147.0

Resources

Reference

CAS NUMBER

59-40-5

NORMAN SUSDAT

FDA SRS

WNW8115TM9

PubChem

5338

ChemSpider

5147.0

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

SULFAQUINOXALINE

Structure

Physicochemical Descriptors

Cross References