EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YP45R5QW9N
EPA CompTox	DTXSID4058445

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YP45R5QW9N

EPA CompTox

DTXSID4058445


InChI Key	RBNIGDFIUWJJEV-LLVKDONJSA-N
Smiles	COC(=O)[C@@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)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/t11-/m1/s1

InChI Key

RBNIGDFIUWJJEV-LLVKDONJSA-N

Smiles

COC(=O)[C@@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)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/t11-/m1/s1

Property Name	Value
Molecular Formula	C17H15Cl1F1N1O3
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

C17H15Cl1F1N1O3

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	63729-98-6
NORMAN SUSDAT
FDA SRS	YP45R5QW9N
PubChem	5486064
ChemSpider	4588802.0

Resources

Reference

CAS NUMBER

63729-98-6

NORMAN SUSDAT

FDA SRS

YP45R5QW9N

PubChem

5486064

ChemSpider

4588802.0

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-M-METHYL

Structure

Physicochemical Descriptors

Cross References