EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50235365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50235365


InChI Key	NWGMUEAVJOBSEB-UHFFFAOYSA-N
Smiles	CC(C)SCCOC(=O)C(=C)C
InChI	InChI=1S/C9H16O2S/c1-7(2)9(10)11-5-6-12-8(3)4/h8H,1,5-6H2,2-4H3

InChI Key

NWGMUEAVJOBSEB-UHFFFAOYSA-N

Smiles

CC(C)SCCOC(=O)C(=C)C

InChI

InChI=1S/C9H16O2S/c1-7(2)9(10)11-5-6-12-8(3)4/h8H,1,5-6H2,2-4H3

Property Name	Value
Molecular Formula	C9H16O2S1
Molecular Weight	188.09
AlogP	2.25
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H16O2S1

Molecular Weight

188.09

AlogP

2.25

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	86047-53-2
NORMAN SUSDAT
PubChem	3021096
ChemSpider	2287794.0

Resources

Reference

CAS NUMBER

86047-53-2

NORMAN SUSDAT

PubChem

3021096

ChemSpider

2287794.0

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...

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Last update: Monday, 3 November 2025

2-((1-METHYLETHYL)THIO)ETHYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References