EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CT9BLH4HR3
EPA CompTox	DTXSID20233676

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CT9BLH4HR3

EPA CompTox

DTXSID20233676


InChI Key	GDVXCEXUGSELGD-UHFFFAOYSA-N
Smiles	COc1c2c(=O)c3ccccc3sc2ccc1
InChI	InChI=1S/C14H10O2S/c1-16-10-6-4-8-12-13(10)14(15)9-5-2-3-7-11(9)17-12/h2-8H,1H3

InChI Key

GDVXCEXUGSELGD-UHFFFAOYSA-N

Smiles

COc1c2c(=O)c3ccccc3sc2ccc1

InChI

InChI=1S/C14H10O2S/c1-16-10-6-4-8-12-13(10)14(15)9-5-2-3-7-11(9)17-12/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	84682-32-6
NORMAN SUSDAT
FDA SRS	CT9BLH4HR3
PubChem	98640
ChemSpider	89083.0

Resources

Reference

CAS NUMBER

84682-32-6

NORMAN SUSDAT

FDA SRS

CT9BLH4HR3

PubChem

98640

ChemSpider

89083.0

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

1-METHOXY-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References