EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P2H6XAV83R
EPA CompTox	DTXSID30167473

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P2H6XAV83R

EPA CompTox

DTXSID30167473


InChI Key	DNVNQWUERFZASD-UHFFFAOYSA-N
Smiles	CC(=O)N1c2ccccc2Sc2c1cccc2
InChI	InChI=1S/C14H11NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3

InChI Key

DNVNQWUERFZASD-UHFFFAOYSA-N

Smiles

CC(=O)N1c2ccccc2Sc2c1cccc2

InChI

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

Property Name	Value
Molecular Formula	C14H11N1O1S1
Molecular Weight	241.06
AlogP	3.84
Hydrogen Bond Acceptor	2.0
Polar Surface Area	20.31
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H11N1O1S1

Molecular Weight

241.06

AlogP

3.84

Hydrogen Bond Acceptor

2.0

Polar Surface Area

20.31

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1628-29-1
NORMAN SUSDAT
FDA SRS	P2H6XAV83R
PubChem	74200
ChemSpider	66808.0

Resources

Reference

CAS NUMBER

1628-29-1

NORMAN SUSDAT

FDA SRS

P2H6XAV83R

PubChem

74200

ChemSpider

66808.0

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-10-YL KETONE

Structure

Physicochemical Descriptors

Cross References