EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MH9X2VT6FK
EPA CompTox	DTXSID20177420

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MH9X2VT6FK

EPA CompTox

DTXSID20177420


InChI Key	HAASPZUBSZGCKU-UHFFFAOYSA-N
Smiles	Clc1cc2c([nH]c(=S)o2)cc1
InChI	InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)

InChI Key

HAASPZUBSZGCKU-UHFFFAOYSA-N

Smiles

Clc1cc2c([nH]c(=S)o2)cc1

InChI

InChI=1S/C7H4ClNOS/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H,9,11)

Property Name	Value
Molecular Formula	C7H4Cl1N1O1S1
Molecular Weight	184.97
AlogP	2.77
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	26.03
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H4Cl1N1O1S1

Molecular Weight

184.97

AlogP

2.77

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

26.03

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	22876-20-6
NORMAN SUSDAT
FDA SRS	MH9X2VT6FK
PubChem	2119214
ChemSpider	1588564.0

Resources

Reference

CAS NUMBER

22876-20-6

NORMAN SUSDAT

FDA SRS

MH9X2VT6FK

PubChem

2119214

ChemSpider

1588564.0

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

6-CHLOROBENZOXAZOLE-2(3H)-THIONE

Structure

Physicochemical Descriptors

Cross References