EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E9J6F7N54U
EPA CompTox	DTXSID50144887

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E9J6F7N54U

EPA CompTox

DTXSID50144887


InChI Key	OIEDQMIEPJIRFT-UHFFFAOYSA-N
Smiles	CC(=O)CSCc1ccccc1
InChI	InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChI Key

OIEDQMIEPJIRFT-UHFFFAOYSA-N

Smiles

CC(=O)CSCc1ccccc1

InChI

InChI=1S/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Property Name	Value
Molecular Formula	C10H12O1S1
Molecular Weight	180.06
AlogP	2.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O1S1

Molecular Weight

180.06

AlogP

2.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	10230-69-0
NORMAN SUSDAT
FDA SRS	E9J6F7N54U
PubChem	82472
ChemSpider	74430.0

Resources

Reference

CAS NUMBER

10230-69-0

NORMAN SUSDAT

FDA SRS

E9J6F7N54U

PubChem

82472

ChemSpider

74430.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-(BENZYLTHIO)ACETONE

Structure

Physicochemical Descriptors

Cross References