EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3ZH84G2CSH
EPA CompTox	DTXSID70190967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3ZH84G2CSH

EPA CompTox

DTXSID70190967


InChI Key	TUDRTMMRQNPVLZ-UHFFFAOYSA-N
Smiles	O(c1nc2c(s1)cccc2)c1cccnc1
InChI	InChI=1S/C12H8N2OS/c1-2-6-11-10(5-1)14-12(16-11)15-9-4-3-7-13-8-9/h1-8H

InChI Key

TUDRTMMRQNPVLZ-UHFFFAOYSA-N

Smiles

O(c1nc2c(s1)cccc2)c1cccnc1

InChI

InChI=1S/C12H8N2OS/c1-2-6-11-10(5-1)14-12(16-11)15-9-4-3-7-13-8-9/h1-8H

Property Name	Value
Molecular Formula	C12H8N2O1S1
Molecular Weight	228.04
AlogP	3.48
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	35.01
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N2O1S1

Molecular Weight

228.04

AlogP

3.48

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

35.01

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	37525-46-5
NORMAN SUSDAT
FDA SRS	3ZH84G2CSH
PubChem	3015918
ChemSpider	2283958.0

Resources

Reference

CAS NUMBER

37525-46-5

NORMAN SUSDAT

FDA SRS

3ZH84G2CSH

PubChem

3015918

ChemSpider

2283958.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-(3-PYRIDYLOXY)BENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References