EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Y1069S49S
EPA CompTox	DTXSID50238816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Y1069S49S

EPA CompTox

DTXSID50238816


InChI Key	XPGPHJNCOZQFAU-UHFFFAOYSA-N
Smiles	CCC(=O)c1ccc2Sc3ccccc3Nc2c1
InChI	InChI=1S/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3

InChI Key

XPGPHJNCOZQFAU-UHFFFAOYSA-N

Smiles

CCC(=O)c1ccc2Sc3ccccc3Nc2c1

InChI

InChI=1S/C15H13NOS/c1-2-13(17)10-7-8-15-12(9-10)16-11-5-3-4-6-14(11)18-15/h3-9,16H,2H2,1H3

Property Name	Value
Molecular Formula	C15H13N1O1S1
Molecular Weight	255.07
AlogP	4.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.1
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H13N1O1S1

Molecular Weight

255.07

AlogP

4.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.1

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	92-33-1
NORMAN SUSDAT
FDA SRS	9Y1069S49S
PubChem	66705
ChemSpider	60071.0

Resources

Reference

CAS NUMBER

92-33-1

NORMAN SUSDAT

FDA SRS

9Y1069S49S

PubChem

66705

ChemSpider

60071.0

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-(10H-PHENOTHIAZIN-2-YL)PROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References