EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	06YU8B2B2W
EPA CompTox	DTXSID8040353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

06YU8B2B2W

EPA CompTox

DTXSID8040353


InChI Key	RBNIGDFIUWJJEV-UHFFFAOYSA-N
Smiles	COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1
InChI	InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3

InChI Key

RBNIGDFIUWJJEV-UHFFFAOYSA-N

Smiles

COC(=O)C(C)N(C(=O)C1=CC=CC=C1)C1=CC(Cl)=C(F)C=C1

InChI

InChI=1S/C17H15ClFNO3/c1-11(17(22)23-2)20(13-8-9-15(19)14(18)10-13)16(21)12-6-4-3-5-7-12/h3-11H,1-2H3

Property Name	Value
Molecular Formula	C17H15ClFNO3
Molecular Weight	335.07
AlogP	3.69
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	46.61
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H15ClFNO3

Molecular Weight

335.07

AlogP

3.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

46.61

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	52756-25-9
NORMAN SUSDAT
FDA SRS	06YU8B2B2W
PubChem	40521
ChemSpider	37023.0

Resources

Reference

CAS NUMBER

52756-25-9

NORMAN SUSDAT

FDA SRS

06YU8B2B2W

PubChem

40521

ChemSpider

37023.0

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

FLAMPROP-METHYL

Structure

Physicochemical Descriptors

Cross References