EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TX277E49WT
EPA CompTox	DTXSID20233454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TX277E49WT

EPA CompTox

DTXSID20233454


InChI Key	PJWUXKNZVMEPPH-UHFFFAOYSA-N
Smiles	CNCCNS(=O)(=O)c1c2ccncc2ccc1
InChI	InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

InChI Key

PJWUXKNZVMEPPH-UHFFFAOYSA-N

Smiles

CNCCNS(=O)(=O)c1c2ccncc2ccc1

InChI

InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

Property Name	Value
Molecular Formula	C12H15N3O2S1
Molecular Weight	265.09
AlogP	0.73
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	71.09
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H15N3O2S1

Molecular Weight

265.09

AlogP

0.73

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

71.09

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84478-11-5
NORMAN SUSDAT
FDA SRS	TX277E49WT
PubChem	3540
ChemSpider	3419.0

Resources

Reference

CAS NUMBER

84478-11-5

NORMAN SUSDAT

FDA SRS

TX277E49WT

PubChem

3540

ChemSpider

3419.0

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

N-(2-(METHYLAMINO)ETHYL)-5-ISOQUINOLINESULFONAMIDE

Structure

Physicochemical Descriptors

Cross References