EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	887WQB35ME
EPA CompTox	DTXSID30190362

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

887WQB35ME

EPA CompTox

DTXSID30190362


InChI Key	REQFWARMBJWJAQ-UHFFFAOYSA-N
Smiles	CNC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC
InChI	InChI=1S/C9H11ClN2O3S/c1-11-9(13)6-3-4-7(10)8(5-6)16(14,15)12-2/h3-5,12H,1-2H3,(H,11,13)

InChI Key

REQFWARMBJWJAQ-UHFFFAOYSA-N

Smiles

CNC(=O)c1ccc(Cl)c(c1)S(=O)(=O)NC

InChI

InChI=1S/C9H11ClN2O3S/c1-11-9(13)6-3-4-7(10)8(5-6)16(14,15)12-2/h3-5,12H,1-2H3,(H,11,13)

Property Name	Value
Molecular Formula	C9H11Cl1N2O3S1
Molecular Weight	262.02
AlogP	1.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	78.76
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H11Cl1N2O3S1

Molecular Weight

262.02

AlogP

1.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

78.76

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3688-85-5
NORMAN SUSDAT
FDA SRS	887WQB35ME
PubChem	19394
ChemSpider	18279.0

Resources

Reference

CAS NUMBER

3688-85-5

NORMAN SUSDAT

FDA SRS

887WQB35ME

PubChem

19394

ChemSpider

18279.0

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

DIAPAMIDE

Structure

Physicochemical Descriptors

Cross References