EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54ZX2H5250
EPA CompTox	DTXSID6041977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54ZX2H5250

EPA CompTox

DTXSID6041977


InChI Key	IKVXBIIHQGXQRQ-UHFFFAOYSA-N
Smiles	CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
InChI	InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3

InChI Key

IKVXBIIHQGXQRQ-UHFFFAOYSA-N

Smiles

CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1

InChI

InChI=1S/C19H19ClFNO3/c1-12(2)25-19(24)13(3)22(15-9-10-17(21)16(20)11-15)18(23)14-7-5-4-6-8-14/h4-13H,1-3H3

Property Name	Value
Molecular Formula	C19H19Cl1F1N1O3
Molecular Weight	363.1
AlogP	4.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	46.61
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H19Cl1F1N1O3

Molecular Weight

363.1

AlogP

4.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

46.61

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	52756-22-6
NORMAN SUSDAT
FDA SRS	54ZX2H5250
PubChem	40520
ChemSpider	37022.0

Resources

Reference

CAS NUMBER

52756-22-6

NORMAN SUSDAT

FDA SRS

54ZX2H5250

PubChem

40520

ChemSpider

37022.0

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-ISOPROPYL

Structure

Physicochemical Descriptors

Cross References