EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G147166Y69
EPA CompTox	DTXSID5062394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G147166Y69

EPA CompTox

DTXSID5062394


InChI Key	MJGLMEMIYDUEHA-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1ccc(C)cc1
InChI	InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

InChI Key

MJGLMEMIYDUEHA-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1ccc(C)cc1

InChI

InChI=1S/C11H13NO2/c1-8-3-5-10(6-4-8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H13N1O2
Molecular Weight	191.09
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.17
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O2

Molecular Weight

191.09

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.17

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2415-85-2
NORMAN SUSDAT
FDA SRS	G147166Y69
PubChem	17015
ChemSpider	16118.0

Resources

Reference

CAS NUMBER

2415-85-2

NORMAN SUSDAT

FDA SRS

G147166Y69

PubChem

17015

ChemSpider

16118.0

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-(4-METHYLPHENYL)-3-OXO-

Structure

Physicochemical Descriptors

Cross References