EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QUY32964DJ
EPA CompTox	DTXSID9046651

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QUY32964DJ

EPA CompTox

DTXSID9046651


InChI Key	KYLIZBIRMBGUOP-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)-c1cc(=S)ss1
InChI	InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

InChI Key

KYLIZBIRMBGUOP-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)-c1cc(=S)ss1

InChI

InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8O1S3
Molecular Weight	239.97
AlogP	4.21
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	9.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H8O1S3

Molecular Weight

239.97

AlogP

4.21

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

9.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	532-11-6
NORMAN SUSDAT
FDA SRS	QUY32964DJ
PubChem	2194
ChemSpider	2109.0

Resources

Reference

CAS NUMBER

532-11-6

NORMAN SUSDAT

FDA SRS

QUY32964DJ

PubChem

2194

ChemSpider

2109.0

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

ANETHOLE TRITHIONE

Structure

Physicochemical Descriptors

Cross References