EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S7JG568NMQ
EPA CompTox	DTXSID40191926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S7JG568NMQ

EPA CompTox

DTXSID40191926


InChI Key	YNSNJGRCQCDRDM-UHFFFAOYSA-N
Smiles	Clc1cccc2c1c(=O)c1c(s2)cccc1
InChI	InChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H

InChI Key

YNSNJGRCQCDRDM-UHFFFAOYSA-N

Smiles

Clc1cccc2c1c(=O)c1c(s2)cccc1

InChI

InChI=1S/C13H7ClOS/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H

Property Name	Value
Molecular Formula	C13H7Cl1O1S1
Molecular Weight	245.99
AlogP	4.07
Hydrogen Bond Acceptor	2.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H7Cl1O1S1

Molecular Weight

245.99

AlogP

4.07

Hydrogen Bond Acceptor

2.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	38605-72-0
NORMAN SUSDAT
FDA SRS	S7JG568NMQ
PubChem	618849
ChemSpider	537825.0

Resources

Reference

CAS NUMBER

38605-72-0

NORMAN SUSDAT

FDA SRS

S7JG568NMQ

PubChem

618849

ChemSpider

537825.0

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-CHLORO-9H-THIOXANTHEN-9-ONE

Structure

Physicochemical Descriptors

Cross References