EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2KD6HNJ9VW
EPA CompTox	DTXSID90159930

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2KD6HNJ9VW

EPA CompTox

DTXSID90159930


InChI Key	YBJDKNXEWQSGEL-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)ccs1
InChI	InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

InChI Key

YBJDKNXEWQSGEL-UHFFFAOYSA-N

Smiles

CC(=O)c1c(C)ccs1

InChI

InChI=1S/C7H8OS/c1-5-3-4-9-7(5)6(2)8/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C7H8O1S1
Molecular Weight	140.03
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8O1S1

Molecular Weight

140.03

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	13679-72-6
NORMAN SUSDAT
FDA SRS	2KD6HNJ9VW
PubChem	83653
ChemSpider	75477.0

Resources

Reference

CAS NUMBER

13679-72-6

NORMAN SUSDAT

FDA SRS

2KD6HNJ9VW

PubChem

83653

ChemSpider

75477.0

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-METHYL-2-THIENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References