EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70151614

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70151614


InChI Key	ZAMCOVXWUOADQX-UHFFFAOYSA-N
Smiles	Cl.NCCNS(=O)(=O)c1c2ccncc2ccc1
InChI	InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2

InChI Key

ZAMCOVXWUOADQX-UHFFFAOYSA-N

Smiles

Cl.NCCNS(=O)(=O)c1c2ccncc2ccc1

InChI

InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2

Property Name	Value
Molecular Formula	C11H13N3O2S1
Molecular Weight	251.07
AlogP	0.47
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	85.08
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H13N3O2S1

Molecular Weight

251.07

AlogP

0.47

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

85.08

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	116970-50-4
NORMAN SUSDAT
PubChem	74764922
ChemSpider	3423.0

Resources

Reference

CAS NUMBER

116970-50-4

NORMAN SUSDAT

PubChem

74764922

ChemSpider

3423.0

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

5-ISOQUINOLINESULFONAMIDE, N-(2-AMINOETHYL)-, MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References