EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9I50NF4AQ2
EPA CompTox	DTXSID80149360

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9I50NF4AQ2

EPA CompTox

DTXSID80149360


InChI Key	WTSKMKRYHATLLL-UHFFFAOYSA-N
Smiles	CCOCN1C=C(F)C(=O)N(C1=O)C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N
InChI	InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

InChI Key

WTSKMKRYHATLLL-UHFFFAOYSA-N

Smiles

CCOCN1C=C(F)C(=O)N(C1=O)C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N

InChI

InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

Property Name	Value
Molecular Formula	C28H19F1N4O8
Molecular Weight	558.12
AlogP	2.54
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	8.0
Polar Surface Area	159.58
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H19F1N4O8

Molecular Weight

558.12

AlogP

2.54

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

8.0

Polar Surface Area

159.58

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	110690-43-2
NORMAN SUSDAT
FDA SRS	9I50NF4AQ2

Resources

Reference

CAS NUMBER

110690-43-2

NORMAN SUSDAT

FDA SRS

9I50NF4AQ2

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

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Structure

Physicochemical Descriptors

Cross References