EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1RB5RA9GVT
EPA CompTox	DTXSID20232705

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1RB5RA9GVT

EPA CompTox

DTXSID20232705


InChI Key	DEBJMHLLCFSQFY-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1Cl)c(=O)c1c(s2)cccc1
InChI	InChI=1S/C14H9ClOS/c1-8-6-13-10(7-11(8)15)14(16)9-4-2-3-5-12(9)17-13/h2-7H,1H3

InChI Key

DEBJMHLLCFSQFY-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1Cl)c(=O)c1c(s2)cccc1

InChI

InChI=1S/C14H9ClOS/c1-8-6-13-10(7-11(8)15)14(16)9-4-2-3-5-12(9)17-13/h2-7H,1H3

Property Name	Value
Molecular Formula	C14H9Cl1O1S1
Molecular Weight	260.01
AlogP	4.38
Hydrogen Bond Acceptor	2.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H9Cl1O1S1

Molecular Weight

260.01

AlogP

4.38

Hydrogen Bond Acceptor

2.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	83817-57-6
NORMAN SUSDAT
FDA SRS	1RB5RA9GVT
PubChem	3019370
ChemSpider	2286616.0

Resources

Reference

CAS NUMBER

83817-57-6

NORMAN SUSDAT

FDA SRS

1RB5RA9GVT

PubChem

3019370

ChemSpider

2286616.0

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-CHLORO-3-METHYL-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References