EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4YWG952RBW
EPA CompTox	DTXSID20168297

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4YWG952RBW

EPA CompTox

DTXSID20168297


InChI Key	BZEJZIAESDBOJX-UHFFFAOYSA-N
Smiles	FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCCl
InChI	InChI=1/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2

InChI Key

BZEJZIAESDBOJX-UHFFFAOYSA-N

Smiles

FC(F)(F)C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCCl

InChI

InChI=1/C16H13ClF3NS/c17-8-3-9-21-12-4-1-2-5-14(12)22-15-7-6-11(10-13(15)21)16(18,19)20/h1-2,4-7,10H,3,8-9H2

Property Name	Value
Molecular Formula	C16H13ClF3NS
Molecular Weight	343.04
AlogP	5.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	3.24
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H13ClF3NS

Molecular Weight

343.04

AlogP

5.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

3.24

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1675-46-3
NORMAN SUSDAT
FDA SRS	4YWG952RBW
PubChem	74294

Resources

Reference

CAS NUMBER

1675-46-3

NORMAN SUSDAT

FDA SRS

4YWG952RBW

PubChem

74294

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-(TRIFLUOROMETHYL)-10H-PHENOTHIAZINE

Structure

Physicochemical Descriptors

Cross References