EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	32K9S228IK
EPA CompTox	DTXSID7045659

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

32K9S228IK

EPA CompTox

DTXSID7045659


InChI Key	GGALEXMXDMUMDM-UHFFFAOYSA-N
Smiles	Clc1cccc(SC2CCNCC2)n1
InChI	InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2

InChI Key

GGALEXMXDMUMDM-UHFFFAOYSA-N

Smiles

Clc1cccc(SC2CCNCC2)n1

InChI

InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2

Property Name	Value
Molecular Formula	C10H13Cl1N2S1
Molecular Weight	228.05
AlogP	2.58
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	24.92
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H13Cl1N2S1

Molecular Weight

228.05

AlogP

2.58

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

24.92

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	98330-05-3
NORMAN SUSDAT
FDA SRS	32K9S228IK

Resources

Reference

CAS NUMBER

98330-05-3

NORMAN SUSDAT

FDA SRS

32K9S228IK

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

ANPIRTOLINE

Structure

Physicochemical Descriptors

Cross References