EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60155666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60155666


InChI Key	FCJYMBZQIJDMMM-UHFFFAOYSA-N
Smiles	COc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
InChI	InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

InChI Key

FCJYMBZQIJDMMM-UHFFFAOYSA-N

Smiles

COc1ccnc(CS(=O)(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC

InChI

InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)

Property Name	Value
Molecular Formula	C16H15F2N3O5S1
Molecular Weight	399.07
AlogP	2.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	103.4
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C16H15F2N3O5S1

Molecular Weight

399.07

AlogP

2.55

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

103.4

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	127780-16-9
NORMAN SUSDAT
PubChem	195546
ChemSpider	169534.0

Resources

Reference

CAS NUMBER

127780-16-9

NORMAN SUSDAT

PubChem

195546

ChemSpider

169534.0

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

5-DIFLUOROMETHOXY-2-((3,4 DIMETHOXY-2-PYRIDYL)METHYLSULFONYL)-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References