EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	04ZX16701F
EPA CompTox	DTXSID5047661

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

04ZX16701F

EPA CompTox

DTXSID5047661


InChI Key	LQOUTUIIYXYBQW-UHFFFAOYSA-N
Smiles	CC(=O)SCc1ccco1
InChI	InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChI Key

LQOUTUIIYXYBQW-UHFFFAOYSA-N

Smiles

CC(=O)SCc1ccco1

InChI

InChI=1S/C7H8O2S/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3

Property Name	Value
Molecular Formula	C7H8O2S1
Molecular Weight	156.02
AlogP	2.06
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	30.21
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H8O2S1

Molecular Weight

156.02

AlogP

2.06

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

30.21

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13678-68-7
NORMAN SUSDAT
FDA SRS	04ZX16701F
PubChem	61660
ChemSpider	55565.0

Resources

Reference

CAS NUMBER

13678-68-7

NORMAN SUSDAT

FDA SRS

04ZX16701F

PubChem

61660

ChemSpider

55565.0

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

S-FURFURYL THIOACETATE

Structure

Physicochemical Descriptors

Cross References