EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40179901

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40179901


InChI Key	NUWCYIDJOKYQFA-UHFFFAOYSA-N
Smiles	CCCC(=O)c1ccc2Sc3c(Nc2c1)cccc3
InChI	InChI=1S/C16H15NOS/c1-2-5-14(18)11-8-9-16-13(10-11)17-12-6-3-4-7-15(12)19-16/h3-4,6-10,17H,2,5H2,1H3

InChI Key

NUWCYIDJOKYQFA-UHFFFAOYSA-N

Smiles

CCCC(=O)c1ccc2Sc3c(Nc2c1)cccc3

InChI

InChI=1S/C16H15NOS/c1-2-5-14(18)11-8-9-16-13(10-11)17-12-6-3-4-7-15(12)19-16/h3-4,6-10,17H,2,5H2,1H3

Property Name	Value
Molecular Formula	C16H15N1O1S1
Molecular Weight	269.09
AlogP	4.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15N1O1S1

Molecular Weight

269.09

AlogP

4.88

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

29.1

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	25244-91-1
NORMAN SUSDAT
PubChem	91352
ChemSpider	82488.0

Resources

Reference

CAS NUMBER

25244-91-1

NORMAN SUSDAT

PubChem

91352

ChemSpider

82488.0

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)BUTAN-1-ONE

Structure

Physicochemical Descriptors

Cross References