EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X22S1I598Y
EPA CompTox	DTXSID10168089

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X22S1I598Y

EPA CompTox

DTXSID10168089


InChI Key	FKAZTVDSOBDTFU-UHFFFAOYSA-N
Smiles	CCOC(CCSC)OCC
InChI	InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3

InChI Key

FKAZTVDSOBDTFU-UHFFFAOYSA-N

Smiles

CCOC(CCSC)OCC

InChI

InChI=1S/C8H18O2S/c1-4-9-8(10-5-2)6-7-11-3/h8H,4-7H2,1-3H3

Property Name	Value
Molecular Formula	C8H18O2S1
Molecular Weight	178.1
AlogP	2.14
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	18.46
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H18O2S1

Molecular Weight

178.1

AlogP

2.14

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

18.46

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	16630-61-8
NORMAN SUSDAT
FDA SRS	X22S1I598Y
PubChem	85521
ChemSpider	77130.0

Resources

Reference

CAS NUMBER

16630-61-8

NORMAN SUSDAT

FDA SRS

X22S1I598Y

PubChem

85521

ChemSpider

77130.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHIONAL DIETHYL ACETAL

Structure

Physicochemical Descriptors

Cross References