EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	784Z3K321B
EPA CompTox	DTXSID50233644

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

784Z3K321B

EPA CompTox

DTXSID50233644


InChI Key	AKZKYXGJTDNWLR-UHFFFAOYSA-N
Smiles	CCc1c(O)c(=S)cco1
InChI	InChI=1S/C7H8O2S/c1-2-5-7(8)6(10)3-4-9-5/h3-4,8H,2H2,1H3

InChI Key

AKZKYXGJTDNWLR-UHFFFAOYSA-N

Smiles

CCc1c(O)c(=S)cco1

InChI

InChI=1S/C7H8O2S/c1-2-5-7(8)6(10)3-4-9-5/h3-4,8H,2H2,1H3

Property Name	Value
Molecular Formula	C7H8O2S1
Molecular Weight	156.02
AlogP	2.28
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	33.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8O2S1

Molecular Weight

156.02

AlogP

2.28

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

33.37

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	84642-58-0
NORMAN SUSDAT
FDA SRS	784Z3K321B
PubChem	3020013
ChemSpider	2287031.0

Resources

Reference

CAS NUMBER

84642-58-0

NORMAN SUSDAT

FDA SRS

784Z3K321B

PubChem

3020013

ChemSpider

2287031.0

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-ETHYL-3-HYDROXY-4H-PYRAN-4-THIONE

Structure

Physicochemical Descriptors

Cross References