EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	59D8RAT1F9
EPA CompTox	DTXSID70236556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

59D8RAT1F9

EPA CompTox

DTXSID70236556


InChI Key	KRDOFMHJLWKXIU-UHFFFAOYSA-N
Smiles	C1CN(CCN1)c1nsc2ccccc12
InChI	InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

InChI Key

KRDOFMHJLWKXIU-UHFFFAOYSA-N

Smiles

C1CN(CCN1)c1nsc2ccccc12

InChI

InChI=1S/C11H13N3S/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14/h1-4,12H,5-8H2

Property Name	Value
Molecular Formula	C11H13N3S1
Molecular Weight	219.08
AlogP	1.71
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.16
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13N3S1

Molecular Weight

219.08

AlogP

1.71

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.16

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	87691-87-0
NORMAN SUSDAT
FDA SRS	59D8RAT1F9
PubChem	2772144
ChemSpider	85952.0

Resources

Reference

CAS NUMBER

87691-87-0

NORMAN SUSDAT

FDA SRS

59D8RAT1F9

PubChem

2772144

ChemSpider

85952.0

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

3-(1-PIPERAZINYL)-1,2-BENZISOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References