EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L97VEW4UQU
EPA CompTox	DTXSID10213386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L97VEW4UQU

EPA CompTox

DTXSID10213386


InChI Key	XMCREDZXYDRQBF-UHFFFAOYSA-N
Smiles	CC1=CC(=O)Nc2ccccc2S1
InChI	InChI=1S/C10H9NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-6H,1H3,(H,11,12)

InChI Key

XMCREDZXYDRQBF-UHFFFAOYSA-N

Smiles

CC1=CC(=O)Nc2ccccc2S1

InChI

InChI=1S/C10H9NOS/c1-7-6-10(12)11-8-4-2-3-5-9(8)13-7/h2-6H,1H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H9N1O1S1
Molecular Weight	191.04
AlogP	3.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H9N1O1S1

Molecular Weight

191.04

AlogP

3.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	63870-02-0
NORMAN SUSDAT
FDA SRS	L97VEW4UQU
PubChem	44913
ChemSpider	40859.0

Resources

Reference

CAS NUMBER

63870-02-0

NORMAN SUSDAT

FDA SRS

L97VEW4UQU

PubChem

44913

ChemSpider

40859.0

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

1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2-METHYL-

Structure

Physicochemical Descriptors

Cross References