EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F1BZY09GXA
EPA CompTox	DTXSID80201619

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F1BZY09GXA

EPA CompTox

DTXSID80201619


InChI Key	VNUDPFLTWOKTKQ-UHFFFAOYSA-N
Smiles	O=C1CCSc2c(N1)cccc2
InChI	InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)

InChI Key

VNUDPFLTWOKTKQ-UHFFFAOYSA-N

Smiles

O=C1CCSc2c(N1)cccc2

InChI

InChI=1S/C9H9NOS/c11-9-5-6-12-8-4-2-1-3-7(8)10-9/h1-4H,5-6H2,(H,10,11)

Property Name	Value
Molecular Formula	C9H9N1O1S1
Molecular Weight	179.04
AlogP	2.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.59
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H9N1O1S1

Molecular Weight

179.04

AlogP

2.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.59

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	53454-43-6
NORMAN SUSDAT
FDA SRS	F1BZY09GXA
PubChem	96471
ChemSpider	87091.0

Resources

Reference

CAS NUMBER

53454-43-6

NORMAN SUSDAT

FDA SRS

F1BZY09GXA

PubChem

96471

ChemSpider

87091.0

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

1,5-BENZOTHIAZEPIN-4(5H)-ONE, 2,3-DIHYDRO-

Structure

Physicochemical Descriptors

Cross References