EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	784ELC1SCZ
EPA CompTox	DTXSID0034803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

784ELC1SCZ

EPA CompTox

DTXSID0034803


InChI Key	SYJGKVOENHZYMQ-UHFFFAOYSA-N
Smiles	COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
InChI	InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

InChI Key

SYJGKVOENHZYMQ-UHFFFAOYSA-N

Smiles

COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12

InChI

InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

Property Name	Value
Molecular Formula	C16H14F5N5O5S1
Molecular Weight	483.06
AlogP	2.61
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	116.94
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C16H14F5N5O5S1

Molecular Weight

483.06

AlogP

2.61

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

116.94

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	219714-96-2
NORMAN SUSDAT
FDA SRS	784ELC1SCZ
PubChem	11784975
ChemSpider	9959655.0

Resources

Reference

CAS NUMBER

219714-96-2

NORMAN SUSDAT

FDA SRS

784ELC1SCZ

PubChem

11784975

ChemSpider

9959655.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References