EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U84FN3RBS5
EPA CompTox	DTXSID90192620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U84FN3RBS5

EPA CompTox

DTXSID90192620


InChI Key	LSYMJLKGKFWMLP-UHFFFAOYSA-N
Smiles	CC(=O)c1cc2c(Sc3c(cccc3)N2CCCCl)cc1
InChI	InChI=1S/C17H16ClNOS/c1-12(20)13-7-8-17-15(11-13)19(10-4-9-18)14-5-2-3-6-16(14)21-17/h2-3,5-8,11H,4,9-10H2,1H3

InChI Key

LSYMJLKGKFWMLP-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C17H16ClNOS/c1-12(20)13-7-8-17-15(11-13)19(10-4-9-18)14-5-2-3-6-16(14)21-17/h2-3,5-8,11H,4,9-10H2,1H3

Property Name	Value
Molecular Formula	C17H16Cl1N1O1S1
Molecular Weight	317.06
AlogP	5.12
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C17H16Cl1N1O1S1

Molecular Weight

317.06

AlogP

5.12

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	39481-55-5
NORMAN SUSDAT
FDA SRS	U84FN3RBS5
PubChem	3016079
ChemSpider	2284085.0

Resources

Reference

CAS NUMBER

39481-55-5

NORMAN SUSDAT

FDA SRS

U84FN3RBS5

PubChem

3016079

ChemSpider

2284085.0

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

1-(10-(3-CHLOROPROPYL)-10H-PHENOTHIAZIN-2-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References