EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BI81Z4542G
EPA CompTox	DTXSID4046498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BI81Z4542G

EPA CompTox

DTXSID4046498


InChI Key	CGNMLOKEMNBUAI-UHFFFAOYSA-N
Smiles	ON=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)

InChI Key

CGNMLOKEMNBUAI-UHFFFAOYSA-N

Smiles

ON=C(O)CS(=O)C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)

Property Name	Value
Molecular Formula	C15H15N1O3S1
Molecular Weight	289.08
AlogP	2.87
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	69.89
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H15N1O3S1

Molecular Weight

289.08

AlogP

2.87

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

69.89

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63547-13-7
NORMAN SUSDAT
FDA SRS	BI81Z4542G
PubChem	3033226
ChemSpider	2297976.0

Resources

Reference

CAS NUMBER

63547-13-7

NORMAN SUSDAT

FDA SRS

BI81Z4542G

PubChem

3033226

ChemSpider

2297976.0

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

ADRAFINIL

Structure

Physicochemical Descriptors

Cross References