EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8DEE7H3XAB
EPA CompTox	DTXSID20216525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8DEE7H3XAB

EPA CompTox

DTXSID20216525


InChI Key	JWGBOHJGWOPYCL-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc2Sc3c(Nc2c1)cccc3
InChI	InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3

InChI Key

JWGBOHJGWOPYCL-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc2Sc3c(Nc2c1)cccc3

InChI

InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3

Property Name	Value
Molecular Formula	C14H11N1O1S1
Molecular Weight	241.06
AlogP	4.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	29.1
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H11N1O1S1

Molecular Weight

241.06

AlogP

4.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

29.1

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	6631-94-3
NORMAN SUSDAT
FDA SRS	8DEE7H3XAB
PubChem	81131
ChemSpider	73197.0

Resources

Reference

CAS NUMBER

6631-94-3

NORMAN SUSDAT

FDA SRS

8DEE7H3XAB

PubChem

81131

ChemSpider

73197.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHYL PHENOTHIAZIN-2-YL KETONE

Structure

Physicochemical Descriptors

Cross References