EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82RWM3F7T1
EPA CompTox	DTXSID00866668

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82RWM3F7T1

EPA CompTox

DTXSID00866668


InChI Key	WWWHLSMCOBIZNV-UHFFFAOYSA-N
Smiles	CC(=O)CSCC1=CC=CO1;CC(=O)CSCc1occc1
InChI	InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3

InChI Key

WWWHLSMCOBIZNV-UHFFFAOYSA-N

Smiles

CC(=O)CSCC1=CC=CO1;CC(=O)CSCc1occc1

InChI

InChI=1S/C8H10O2S/c1-7(9)5-11-6-8-3-2-4-10-8/h2-4H,5-6H2,1H3

Property Name	Value
Molecular Formula	C8H10O2S1
Molecular Weight	170.04
AlogP	2.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	30.21
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H10O2S1

Molecular Weight

170.04

AlogP

2.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

30.21

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	58066-86-7
NORMAN SUSDAT
FDA SRS	82RWM3F7T1

Resources

Reference

CAS NUMBER

58066-86-7

NORMAN SUSDAT

FDA SRS

82RWM3F7T1

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...

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Last update: Monday, 3 November 2025

1-(2-FURFURYLTHIO)PROPANONE

Structure

Physicochemical Descriptors

Cross References