EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AT99M83XCR
EPA CompTox	DTXSID80195367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AT99M83XCR

EPA CompTox

DTXSID80195367


InChI Key	QHXQVXGAEYDJCR-UHFFFAOYSA-N
Smiles	CC(=O)Nc1cscc1
InChI	InChI=1S/C6H7NOS/c1-5(8)7-6-2-3-9-4-6/h2-4H,1H3,(H,7,8)

InChI Key

QHXQVXGAEYDJCR-UHFFFAOYSA-N

Smiles

CC(=O)Nc1cscc1

InChI

InChI=1S/C6H7NOS/c1-5(8)7-6-2-3-9-4-6/h2-4H,1H3,(H,7,8)

Property Name	Value
Molecular Formula	C6H7N1O1S1
Molecular Weight	141.02
AlogP	2.36
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	32.59
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H7N1O1S1

Molecular Weight

141.02

AlogP

2.36

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

32.59

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	42602-67-5
NORMAN SUSDAT
FDA SRS	AT99M83XCR
PubChem	97310
ChemSpider	87833.0

Resources

Reference

CAS NUMBER

42602-67-5

NORMAN SUSDAT

FDA SRS

AT99M83XCR

PubChem

97310

ChemSpider

87833.0

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

N-3-THIENYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References