EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WCT2259X5L
EPA CompTox	DTXSID10204315

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WCT2259X5L

EPA CompTox

DTXSID10204315


InChI Key	DBBHCZMXKBCICL-UHFFFAOYSA-N
Smiles	Cc1cc(S)c(C)o1
InChI	InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3

InChI Key

DBBHCZMXKBCICL-UHFFFAOYSA-N

Smiles

Cc1cc(S)c(C)o1

InChI

InChI=1S/C6H8OS/c1-4-3-6(8)5(2)7-4/h3,8H,1-2H3

Property Name	Value
Molecular Formula	C6H8O1S1
Molecular Weight	128.03
AlogP	2.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	13.14
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H8O1S1

Molecular Weight

128.03

AlogP

2.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

13.14

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	55764-23-3
NORMAN SUSDAT
FDA SRS	WCT2259X5L
PubChem	41569
ChemSpider	37931.0

Resources

Reference

CAS NUMBER

55764-23-3

NORMAN SUSDAT

FDA SRS

WCT2259X5L

PubChem

41569

ChemSpider

37931.0

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-FURANTHIOL

Structure

Physicochemical Descriptors

Cross References