EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WB53BH5RKN
EPA CompTox	DTXSID6048672

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WB53BH5RKN

EPA CompTox

DTXSID6048672


InChI Key	DLVKRCGYGJZXFK-UHFFFAOYSA-N
Smiles	SCC(=O)Nc1ccccc1
InChI	InChI=1S/C8H9NOS/c10-8(6-11)9-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)

InChI Key

DLVKRCGYGJZXFK-UHFFFAOYSA-N

Smiles

SCC(=O)Nc1ccccc1

InChI

InChI=1S/C8H9NOS/c10-8(6-11)9-7-4-2-1-3-5-7/h1-5,11H,6H2,(H,9,10)

Property Name	Value
Molecular Formula	C8H9N1O1S1
Molecular Weight	167.04
AlogP	2.2
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O1S1

Molecular Weight

167.04

AlogP

2.2

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4822-44-0
NORMAN SUSDAT
FDA SRS	WB53BH5RKN
PubChem	10382
ChemSpider	9953.0

Resources

Reference

CAS NUMBER

4822-44-0

NORMAN SUSDAT

FDA SRS

WB53BH5RKN

PubChem

10382

ChemSpider

9953.0

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

THIOGLYCOLIC ACID ANILIDE

Structure

Physicochemical Descriptors

Cross References