EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SNH4BEC6FM
EPA CompTox	DTXSID30159191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SNH4BEC6FM

EPA CompTox

DTXSID30159191


InChI Key	DWYFUJJWTRPARQ-UHFFFAOYSA-N
Smiles	O=C(c1cccs1)c1ccccc1
InChI	InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H

InChI Key

DWYFUJJWTRPARQ-UHFFFAOYSA-N

Smiles

O=C(c1cccs1)c1ccccc1

InChI

InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H

Property Name	Value
Molecular Formula	C11H8O1S1
Molecular Weight	188.03
AlogP	2.98
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H8O1S1

Molecular Weight

188.03

AlogP

2.98

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	135-00-2
NORMAN SUSDAT
FDA SRS	SNH4BEC6FM
PubChem	67262
ChemSpider	7136.0

Resources

Reference

CAS NUMBER

135-00-2

NORMAN SUSDAT

FDA SRS

SNH4BEC6FM

PubChem

67262

ChemSpider

7136.0

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

PHENYL 2-THIENYL KETONE

Structure

Physicochemical Descriptors

Cross References