EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T89DDV3BQZ
EPA CompTox	DTXSID9058024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T89DDV3BQZ

EPA CompTox

DTXSID9058024


InChI Key	VJQYLJSMBWXGDV-UHFFFAOYSA-N
Smiles	Cc1c(snn1)C(=O)Nc1cc(Cl)c(C)cc1
InChI	InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)

InChI Key

VJQYLJSMBWXGDV-UHFFFAOYSA-N

Smiles

Cc1c(snn1)C(=O)Nc1cc(Cl)c(C)cc1

InChI

InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16)

Property Name	Value
Molecular Formula	C11H10Cl1N3O1S1
Molecular Weight	267.02
AlogP	3.44
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	58.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H10Cl1N3O1S1

Molecular Weight

267.02

AlogP

3.44

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

58.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	223580-51-6
NORMAN SUSDAT
FDA SRS	T89DDV3BQZ
PubChem	2804318
ChemSpider	2082871.0

Resources

Reference

CAS NUMBER

223580-51-6

NORMAN SUSDAT

FDA SRS

T89DDV3BQZ

PubChem

2804318

ChemSpider

2082871.0

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

TIADINIL

Structure

Physicochemical Descriptors

Cross References