EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C7B0AH4986
EPA CompTox	DTXSID50177034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C7B0AH4986

EPA CompTox

DTXSID50177034


InChI Key	IEZSLVKNOOIGQP-UHFFFAOYSA-N
Smiles	ClC=1N=C(SCCN2CCOCC2)C=CC1
InChI	InChI=1/C11H15ClN2OS/c12-10-2-1-3-11(13-10)16-9-6-14-4-7-15-8-5-14/h1-3H,4-9H2

InChI Key

IEZSLVKNOOIGQP-UHFFFAOYSA-N

Smiles

ClC=1N=C(SCCN2CCOCC2)C=CC1

InChI

InChI=1/C11H15ClN2OS/c12-10-2-1-3-11(13-10)16-9-6-14-4-7-15-8-5-14/h1-3H,4-9H2

Property Name	Value
Molecular Formula	C11H15ClN2OS
Molecular Weight	258.06
AlogP	2.16
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	25.36
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H15ClN2OS

Molecular Weight

258.06

AlogP

2.16

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

25.36

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	22514-23-4
NORMAN SUSDAT
FDA SRS	C7B0AH4986
PubChem	65704

Resources

Reference

CAS NUMBER

22514-23-4

NORMAN SUSDAT

FDA SRS

C7B0AH4986

PubChem

65704

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

FOPIRTOLINE

Structure

Physicochemical Descriptors

Cross References