EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2KY9ZZ29LN
EPA CompTox	DTXSID10233100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2KY9ZZ29LN

EPA CompTox

DTXSID10233100


InChI Key	AEHKSCQHBUCHTF-UHFFFAOYSA-N
Smiles	COc1cc(NC(=O)CC(=O)C)c(Cl)cc1NC(=O)C
InChI	InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)

InChI Key

AEHKSCQHBUCHTF-UHFFFAOYSA-N

Smiles

COc1cc(NC(=O)CC(=O)C)c(Cl)cc1NC(=O)C

InChI

InChI=1S/C13H15ClN2O4/c1-7(17)4-13(19)16-10-6-12(20-3)11(5-9(10)14)15-8(2)18/h5-6H,4H2,1-3H3,(H,15,18)(H,16,19)

Property Name	Value
Molecular Formula	C13H15Cl1N2O4
Molecular Weight	298.07
AlogP	3.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	91.48
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H15Cl1N2O4

Molecular Weight

298.07

AlogP

3.52

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

91.48

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	84176-82-9
NORMAN SUSDAT
FDA SRS	2KY9ZZ29LN
PubChem	3019748
ChemSpider	2286840.0

Resources

Reference

CAS NUMBER

84176-82-9

NORMAN SUSDAT

FDA SRS

2KY9ZZ29LN

PubChem

3019748

ChemSpider

2286840.0

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

N-(4-(ACETYLAMINO)-2-CHLORO-5-METHOXYPHENYL)-3-OXOBUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References