EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QI0QTA02DG
EPA CompTox	DTXSID7058173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QI0QTA02DG

EPA CompTox

DTXSID7058173


InChI Key	XIGAUIHYSDTJHW-UHFFFAOYSA-N
Smiles	CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2
InChI	InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

InChI Key

XIGAUIHYSDTJHW-UHFFFAOYSA-N

Smiles

CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

Property Name	Value
Molecular Formula	C16H14N2O2S1
Molecular Weight	298.08
AlogP	3.34
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	42.43
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H14N2O2S1

Molecular Weight

298.08

AlogP

3.34

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

42.43

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	73250-68-7
NORMAN SUSDAT
FDA SRS	QI0QTA02DG
PubChem	91716
ChemSpider	82816.0

Resources

Reference

CAS NUMBER

73250-68-7

NORMAN SUSDAT

FDA SRS

QI0QTA02DG

PubChem

91716

ChemSpider

82816.0

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

MEFENACET

Structure

Physicochemical Descriptors

Cross References