EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QZE8T5D680
EPA CompTox	DTXSID60175369

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QZE8T5D680

EPA CompTox

DTXSID60175369


InChI Key	NXRJFNBTRPERHV-UHFFFAOYSA-N
Smiles	Clc1c(Cl)cc2c(NC(=NS2(=O)=O)C2CC=CC2)c1
InChI	InChI=1S/C12H10Cl2N2O2S/c13-8-5-10-11(6-9(8)14)19(17,18)16-12(15-10)7-3-1-2-4-7/h1-2,5-7H,3-4H2,(H,15,16)

InChI Key

NXRJFNBTRPERHV-UHFFFAOYSA-N

Smiles

Clc1c(Cl)cc2c(NC(=NS2(=O)=O)C2CC=CC2)c1

InChI

InChI=1S/C12H10Cl2N2O2S/c13-8-5-10-11(6-9(8)14)19(17,18)16-12(15-10)7-3-1-2-4-7/h1-2,5-7H,3-4H2,(H,15,16)

Property Name	Value
Molecular Formula	C12H10Cl2N2O2S1
Molecular Weight	315.98
AlogP	3.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	58.53
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H10Cl2N2O2S1

Molecular Weight

315.98

AlogP

3.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

58.53

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	21132-59-2
NORMAN SUSDAT
FDA SRS	QZE8T5D680
PubChem	68550
ChemSpider	61824.0

Resources

Reference

CAS NUMBER

21132-59-2

NORMAN SUSDAT

FDA SRS

QZE8T5D680

PubChem

68550

ChemSpider

61824.0

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

PAZOXIDE

Structure

Physicochemical Descriptors

Cross References