EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0BN7P8Y6GM
EPA CompTox	DTXSID7041621

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0BN7P8Y6GM

EPA CompTox

DTXSID7041621


InChI Key	WQRCEBAZAUAUQC-UHFFFAOYSA-N
Smiles	CCOC(=O)Cn1c2c(Cl)cccc2sc1=O
InChI	InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3

InChI Key

WQRCEBAZAUAUQC-UHFFFAOYSA-N

Smiles

CCOC(=O)Cn1c2c(Cl)cccc2sc1=O

InChI

InChI=1S/C11H10ClNO3S/c1-2-16-9(14)6-13-10-7(12)4-3-5-8(10)17-11(13)15/h3-5H,2,6H2,1H3

Property Name	Value
Molecular Formula	C11H10Cl1N1O3S1
Molecular Weight	271.01
AlogP	2.28
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	48.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H10Cl1N1O3S1

Molecular Weight

271.01

AlogP

2.28

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

48.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	25059-80-7
NORMAN SUSDAT
FDA SRS	0BN7P8Y6GM
PubChem	3034351
ChemSpider	2298829.0

Resources

Reference

CAS NUMBER

25059-80-7

NORMAN SUSDAT

FDA SRS

0BN7P8Y6GM

PubChem

3034351

ChemSpider

2298829.0

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

BENAZOLIN-ETHYL

Structure

Physicochemical Descriptors

Cross References