EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KC4S1SB9FK
EPA CompTox	DTXSID30193494

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KC4S1SB9FK

EPA CompTox

DTXSID30193494


InChI Key	NOYRFDHEJYWIHG-UHFFFAOYSA-N
Smiles	COc1cc2c(sc3c(cccc3)c2=O)cc1
InChI	InChI=1S/C14H10O2S/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3

InChI Key

NOYRFDHEJYWIHG-UHFFFAOYSA-N

Smiles

COc1cc2c(sc3c(cccc3)c2=O)cc1

InChI

InChI=1S/C14H10O2S/c1-16-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)17-13/h2-8H,1H3

Property Name	Value
Molecular Formula	C14H10O2S1
Molecular Weight	242.04
AlogP	3.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H10O2S1

Molecular Weight

242.04

AlogP

3.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	40478-82-8
NORMAN SUSDAT
FDA SRS	KC4S1SB9FK
PubChem	617984
ChemSpider	537072.0

Resources

Reference

CAS NUMBER

40478-82-8

NORMAN SUSDAT

FDA SRS

KC4S1SB9FK

PubChem

617984

ChemSpider

537072.0

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-METHOXY-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References