EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UKO0R8C89U
EPA CompTox	DTXSID50215809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UKO0R8C89U

EPA CompTox

DTXSID50215809


InChI Key	QVKDTUVQQAKGEO-UHFFFAOYSA-N
Smiles	Cc1cc(SC(=O)c2cocc2)c(C)o1
InChI	InChI=1S/C11H10O3S/c1-7-5-10(8(2)14-7)15-11(12)9-3-4-13-6-9/h3-6H,1-2H3

InChI Key

QVKDTUVQQAKGEO-UHFFFAOYSA-N

Smiles

Cc1cc(SC(=O)c2cocc2)c(C)o1

InChI

InChI=1S/C11H10O3S/c1-7-5-10(8(2)14-7)15-11(12)9-3-4-13-6-9/h3-6H,1-2H3

Property Name	Value
Molecular Formula	C11H10O3S1
Molecular Weight	222.04
AlogP	3.42
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	43.35
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H10O3S1

Molecular Weight

222.04

AlogP

3.42

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

43.35

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	65505-16-0
NORMAN SUSDAT
FDA SRS	UKO0R8C89U
PubChem	53230316
ChemSpider	53222.0

Resources

Reference

CAS NUMBER

65505-16-0

NORMAN SUSDAT

FDA SRS

UKO0R8C89U

PubChem

53230316

ChemSpider

53222.0

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

2,5-DIMETHYL-3-THIOFUROYLFURAN

Structure

Physicochemical Descriptors

Cross References