EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70193115

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70193115


InChI Key	QQAJFUSAULHWQR-UHFFFAOYSA-N
Smiles	CS(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1
InChI	InChI=1S/C16H16ClNO2S2/c1-22(19,20)12-7-8-16-14(11-12)18(10-4-9-17)13-5-2-3-6-15(13)21-16/h2-3,5-8,11H,4,9-10H2,1H3

InChI Key

QQAJFUSAULHWQR-UHFFFAOYSA-N

Smiles

CS(=O)(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1

InChI

InChI=1S/C16H16ClNO2S2/c1-22(19,20)12-7-8-16-14(11-12)18(10-4-9-17)13-5-2-3-6-15(13)21-16/h2-3,5-8,11H,4,9-10H2,1H3

Property Name	Value
Molecular Formula	C16H16Cl1N1O2S2
Molecular Weight	353.03
AlogP	4.32
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	37.38
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H16Cl1N1O2S2

Molecular Weight

353.03

AlogP

4.32

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

37.38

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	40051-30-7
NORMAN SUSDAT
PubChem	3016159
ChemSpider	2284156.0

Resources

Reference

CAS NUMBER

40051-30-7

NORMAN SUSDAT

PubChem

3016159

ChemSpider

2284156.0

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

10-(3-CHLOROPROPYL)-2-(METHYLSULPHONYL)-10H-PHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References