EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50212878

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50212878


InChI Key	PCKXGHYLFFWXAN-UHFFFAOYSA-N
Smiles	ClCCCN1c2c(Sc3c1cc(cc3)C#N)cccc2
InChI	InChI=1S/C16H13ClN2S/c17-8-3-9-19-13-4-1-2-5-15(13)20-16-7-6-12(11-18)10-14(16)19/h1-2,4-7,10H,3,8-9H2

InChI Key

PCKXGHYLFFWXAN-UHFFFAOYSA-N

Smiles

ClCCCN1c2c(Sc3c1cc(cc3)C#N)cccc2

InChI

InChI=1S/C16H13ClN2S/c17-8-3-9-19-13-4-1-2-5-15(13)20-16-7-6-12(11-18)10-14(16)19/h1-2,4-7,10H,3,8-9H2

Property Name	Value
Molecular Formula	C16H13Cl1N2S1
Molecular Weight	300.05
AlogP	4.79
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	27.03
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H13Cl1N2S1

Molecular Weight

300.05

AlogP

4.79

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

27.03

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63457-22-7
NORMAN SUSDAT
PubChem	3017417
ChemSpider	2285164.0

Resources

Reference

CAS NUMBER

63457-22-7

NORMAN SUSDAT

PubChem

3017417

ChemSpider

2285164.0

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

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

Structure

Physicochemical Descriptors

Cross References