EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L186I8YZ6T
EPA CompTox	DTXSID70204316

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L186I8YZ6T

EPA CompTox

DTXSID70204316


InChI Key	XFNLWIPNTYNNJX-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)Sc1c(C)oc(C)c1
InChI	InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

InChI Key

XFNLWIPNTYNNJX-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)Sc1c(C)oc(C)c1

InChI

InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3

Property Name	Value
Molecular Formula	C11H16O2S1
Molecular Weight	212.09
AlogP	3.56
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	30.21
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H16O2S1

Molecular Weight

212.09

AlogP

3.56

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

30.21

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	55764-28-8
NORMAN SUSDAT
FDA SRS	L186I8YZ6T
PubChem	41570
ChemSpider	37932.0

Resources

Reference

CAS NUMBER

55764-28-8

NORMAN SUSDAT

FDA SRS

L186I8YZ6T

PubChem

41570

ChemSpider

37932.0

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-THIOISOVALERYLFURAN

Structure

Physicochemical Descriptors

Cross References