EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HO2NF1XS3
EPA CompTox	DTXSID00226829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HO2NF1XS3

EPA CompTox

DTXSID00226829


InChI Key	BUPPVTUKPWAYCH-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C3=C(C(=O)O2)SC4=CC=CC=C4N3
InChI	InChI=1S/C15H9NO2S/c17-15-14-13(9-5-1-3-7-11(9)18-15)16-10-6-2-4-8-12(10)19-14/h1-8,16H

InChI Key

BUPPVTUKPWAYCH-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C3=C(C(=O)O2)SC4=CC=CC=C4N3

InChI

InChI=1S/C15H9NO2S/c17-15-14-13(9-5-1-3-7-11(9)18-15)16-10-6-2-4-8-12(10)19-14/h1-8,16H

Property Name	Value
Molecular Formula	C15H9N1O2S1
Molecular Weight	267.04
AlogP	4.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Polar Surface Area	42.24
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H9N1O2S1

Molecular Weight

267.04

AlogP

4.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Polar Surface Area

42.24

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	75908-14-4
NORMAN SUSDAT
FDA SRS	4HO2NF1XS3
PubChem	338569
ChemSpider	300102.0

Resources

Reference

CAS NUMBER

75908-14-4

NORMAN SUSDAT

FDA SRS

4HO2NF1XS3

PubChem

338569

ChemSpider

300102.0

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

CHROMENO(3,4-B)(1,4)BENZOTHIAZIN-6(12H)-ONE

Structure

Physicochemical Descriptors

Cross References