EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L9AL2GO03Y
EPA CompTox	DTXSID1060920

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L9AL2GO03Y

EPA CompTox

DTXSID1060920


InChI Key	MWCGLTCRJJFXKR-UHFFFAOYSA-N
Smiles	CC(=S)Nc1ccccc1
InChI	InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

InChI Key

MWCGLTCRJJFXKR-UHFFFAOYSA-N

Smiles

CC(=S)Nc1ccccc1

InChI

InChI=1S/C8H9NS/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H9N1S1
Molecular Weight	151.05
AlogP	2.67
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	12.36
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H9N1S1

Molecular Weight

151.05

AlogP

2.67

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.36

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	637-53-6
NORMAN SUSDAT
FDA SRS	L9AL2GO03Y
PubChem	820777
ChemSpider	717112.0

Resources

Reference

CAS NUMBER

637-53-6

NORMAN SUSDAT

FDA SRS

L9AL2GO03Y

PubChem

820777

ChemSpider

717112.0

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

THIOACETANILIDE

Structure

Physicochemical Descriptors

Cross References