EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XF4D8W6PRJ
EPA CompTox	DTXSID70867187

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XF4D8W6PRJ

EPA CompTox

DTXSID70867187


InChI Key	QJDHQEQDIWDMOT-YRNVUSSQSA-N
Smiles	CSC/C(=C/C1=CC=CC=C1)/C=O;CSC/C(C=O)=C/c1ccccc1
InChI	InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+

InChI Key

QJDHQEQDIWDMOT-YRNVUSSQSA-N

Smiles

CSC/C(=C/C1=CC=CC=C1)/C=O;CSC/C(C=O)=C/c1ccccc1

InChI

InChI=1S/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3/b11-7+

Property Name	Value
Molecular Formula	C11H12O1S1
Molecular Weight	192.06
AlogP	2.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12O1S1

Molecular Weight

192.06

AlogP

2.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	65887-08-3
NORMAN SUSDAT
FDA SRS	XF4D8W6PRJ

Resources

Reference

CAS NUMBER

65887-08-3

NORMAN SUSDAT

FDA SRS

XF4D8W6PRJ

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-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL

Structure

Physicochemical Descriptors

Cross References