EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y11EJY685E
EPA CompTox	DTXSID6068806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y11EJY685E

EPA CompTox

DTXSID6068806


InChI Key	HSGGSKCDDPPKMD-UHFFFAOYSA-N
Smiles	COc1ccc(Cl)cc1NC(=O)CC(C)=O
InChI	InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)

InChI Key

HSGGSKCDDPPKMD-UHFFFAOYSA-N

Smiles

COc1ccc(Cl)cc1NC(=O)CC(C)=O

InChI

InChI=1S/C11H12ClNO3/c1-7(14)5-11(15)13-9-6-8(12)3-4-10(9)16-2/h3-4,6H,5H2,1-2H3,(H,13,15)

Property Name	Value
Molecular Formula	C11H12Cl1N1O3
Molecular Weight	241.05
AlogP	2.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	58.89
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H12Cl1N1O3

Molecular Weight

241.05

AlogP

2.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

58.89

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	52793-11-0
NORMAN SUSDAT
FDA SRS	Y11EJY685E
PubChem	98791
ChemSpider	89227.0

Resources

Reference

CAS NUMBER

52793-11-0

NORMAN SUSDAT

FDA SRS

Y11EJY685E

PubChem

98791

ChemSpider

89227.0

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

BUTANAMIDE, N-(5-CHLORO-2-METHOXYPHENYL)-3-OXO-

Structure

Physicochemical Descriptors

Cross References