EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K9R83652CK
EPA CompTox	DTXSID6047319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K9R83652CK

EPA CompTox

DTXSID6047319


InChI Key	RCLXAPJEFHPYEG-UHFFFAOYSA-N
Smiles	CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C
InChI	InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)

InChI Key

RCLXAPJEFHPYEG-UHFFFAOYSA-N

Smiles

CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC=C(C=C3)F)O)(C)C

InChI

InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)

Property Name	Value
Molecular Formula	C20H20F1N1O4
Molecular Weight	357.14
AlogP	3.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.63
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H20F1N1O4

Molecular Weight

357.14

AlogP

3.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

75.63

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	184653-84-7
NORMAN SUSDAT
FDA SRS	K9R83652CK
PubChem	18385573

Resources

Reference

CAS NUMBER

184653-84-7

NORMAN SUSDAT

FDA SRS

K9R83652CK

PubChem

18385573

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