EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LTB975UM9Z
EPA CompTox	DTXSID60150116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LTB975UM9Z

EPA CompTox

DTXSID60150116


InChI Key	AYEQJLOHMLYKAV-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(S)cc1
InChI	InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

InChI Key

AYEQJLOHMLYKAV-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(S)cc1

InChI

InChI=1S/C8H9NOS/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H9N1O1S1
Molecular Weight	167.04
AlogP	2.58
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O1S1

Molecular Weight

167.04

AlogP

2.58

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1126-81-4
NORMAN SUSDAT
FDA SRS	LTB975UM9Z
PubChem	70777
ChemSpider	63942.0

Resources

Reference

CAS NUMBER

1126-81-4

NORMAN SUSDAT

FDA SRS

LTB975UM9Z

PubChem

70777

ChemSpider

63942.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4'-MERCAPTOACETANILIDE

Structure

Physicochemical Descriptors

Cross References