EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KE474IKG1W
EPA CompTox	DTXSID2048822

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KE474IKG1W

EPA CompTox

DTXSID2048822


InChI Key	HNSCCNJWTJUGNQ-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCC2
InChI	InChI=1S/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)

InChI Key

HNSCCNJWTJUGNQ-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCC2

InChI

InChI=1S/C11H14ClN3O3S/c12-9-3-5-10(6-4-9)19(17,18)14-11(16)13-15-7-1-2-8-15/h3-6H,1-2,7-8H2,(H2,13,14,16)

Property Name	Value
Molecular Formula	C11H14Cl1N3O3S1
Molecular Weight	303.04
AlogP	1.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	82.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H14Cl1N3O3S1

Molecular Weight

303.04

AlogP

1.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

82.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	631-27-6
NORMAN SUSDAT
FDA SRS	KE474IKG1W

Resources

Reference

CAS NUMBER

631-27-6

NORMAN SUSDAT

FDA SRS

KE474IKG1W

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

GLYCLOPYRAMIDE

Structure

Physicochemical Descriptors

Cross References