EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KK4E4D7F9Y
EPA CompTox	DTXSID60157105

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KK4E4D7F9Y

EPA CompTox

DTXSID60157105


InChI Key	GHNQGDUYHCZZPT-UHFFFAOYSA-N
Smiles	Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1
InChI	InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)

InChI Key

GHNQGDUYHCZZPT-UHFFFAOYSA-N

Smiles

Cc1cc(NS(=O)(=O)c2ccc(cc2)N=O)no1

InChI

InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C10H9N3O4S1
Molecular Weight	267.03
AlogP	2.18
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	101.63
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C10H9N3O4S1

Molecular Weight

267.03

AlogP

2.18

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

101.63

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	131549-85-4
NORMAN SUSDAT
FDA SRS	KK4E4D7F9Y
PubChem	125483
ChemSpider	111637.0

Resources

Reference

CAS NUMBER

131549-85-4

NORMAN SUSDAT

FDA SRS

KK4E4D7F9Y

PubChem

125483

ChemSpider

111637.0

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

4-NITROSOSULFAMETHOXAZOLE

Structure

Physicochemical Descriptors

Cross References