EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XW9BW0P3YZ
EPA CompTox	DTXSID4062569

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XW9BW0P3YZ

EPA CompTox

DTXSID4062569


InChI Key	KXZSVYHFYHTNBI-UHFFFAOYSA-N
Smiles	S=c1[nH]c2ccccc2cc1
InChI	InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

InChI Key

KXZSVYHFYHTNBI-UHFFFAOYSA-N

Smiles

S=c1[nH]c2ccccc2cc1

InChI

InChI=1S/C9H7NS/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

Property Name	Value
Molecular Formula	C9H7N1S1
Molecular Weight	161.03
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	12.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H7N1S1

Molecular Weight

161.03

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

12.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2637-37-8
NORMAN SUSDAT
FDA SRS	XW9BW0P3YZ
PubChem	1800393
ChemSpider	1409491.0

Resources

Reference

CAS NUMBER

2637-37-8

NORMAN SUSDAT

FDA SRS

XW9BW0P3YZ

PubChem

1800393

ChemSpider

1409491.0

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...

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Last update: Monday, 3 November 2025

2(1H)-QUINOLINETHIONE

Structure

Physicochemical Descriptors

Cross References