EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50190263

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50190263


InChI Key	WIUVDRZGTJXTCE-UHFFFAOYSA-N
Smiles	ClC(=O)N1c2c(Sc3c1cc(Cl)cc3)cccc2
InChI	InChI=1S/C13H7Cl2NOS/c14-8-5-6-12-10(7-8)16(13(15)17)9-3-1-2-4-11(9)18-12/h1-7H

InChI Key

WIUVDRZGTJXTCE-UHFFFAOYSA-N

Smiles

ClC(=O)N1c2c(Sc3c1cc(Cl)cc3)cccc2

InChI

InChI=1S/C13H7Cl2NOS/c14-8-5-6-12-10(7-8)16(13(15)17)9-3-1-2-4-11(9)18-12/h1-7H

Property Name	Value
Molecular Formula	C13H7Cl2N1O1S1
Molecular Weight	294.96
AlogP	5.3
Hydrogen Bond Acceptor	2.0
Polar Surface Area	20.31
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H7Cl2N1O1S1

Molecular Weight

294.96

AlogP

5.3

Hydrogen Bond Acceptor

2.0

Polar Surface Area

20.31

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	36798-98-8
NORMAN SUSDAT
PubChem	3015867
ChemSpider	2283918.0

Resources

Reference

CAS NUMBER

36798-98-8

NORMAN SUSDAT

PubChem

3015867

ChemSpider

2283918.0

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-CHLORO-10H-PHENOTHIAZINE-10-CARBONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References