EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30179192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30179192


InChI Key	IFMOFXZTHWSMEA-UHFFFAOYSA-N
Smiles	CC(=O)Oc1csc2ccccc12
InChI	InChI=1S/C10H8O2S/c1-7(11)12-9-6-13-10-5-3-2-4-8(9)10/h2-6H,1H3

InChI Key

IFMOFXZTHWSMEA-UHFFFAOYSA-N

Smiles

CC(=O)Oc1csc2ccccc12

InChI

InChI=1S/C10H8O2S/c1-7(11)12-9-6-13-10-5-3-2-4-8(9)10/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8O2S1
Molecular Weight	192.02
AlogP	2.83
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H8O2S1

Molecular Weight

192.02

AlogP

2.83

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	24434-82-0
NORMAN SUSDAT
PubChem	90500
ChemSpider	81709.0

Resources

Reference

CAS NUMBER

24434-82-0

NORMAN SUSDAT

PubChem

90500

ChemSpider

81709.0

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

BENZO(B)THIOPHEN-3-YL ACETATE

Structure

Physicochemical Descriptors

Cross References