EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N236TE6UBG
EPA CompTox	DTXSID00198436

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N236TE6UBG

EPA CompTox

DTXSID00198436


InChI Key	FMKRVVWJCNTZMK-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)cc(C)s1
InChI	InChI=1S/C8H10OS/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

InChI Key

FMKRVVWJCNTZMK-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)cc(C)s1

InChI

InChI=1S/C8H10OS/c1-5-4-6(2)10-8(5)7(3)9/h4H,1-3H3

Property Name	Value
Molecular Formula	C8H10O1S1
Molecular Weight	154.05
AlogP	2.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O1S1

Molecular Weight

154.05

AlogP

2.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	50382-14-4
NORMAN SUSDAT
FDA SRS	N236TE6UBG
PubChem	2775365
ChemSpider	235880.0

Resources

Reference

CAS NUMBER

50382-14-4

NORMAN SUSDAT

FDA SRS

N236TE6UBG

PubChem

2775365

ChemSpider

235880.0

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

1-(3,5-DIMETHYL-2-THIENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References