EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TJ3FW952C
EPA CompTox	DTXSID60180493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TJ3FW952C

EPA CompTox

DTXSID60180493


InChI Key	IQYZGBSHBFRNED-UHFFFAOYSA-N
Smiles	CN(C(=O)CC(=O)C)c1ccccc1
InChI	InChI=1S/C11H13NO2/c1-9(13)8-11(14)12(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3

InChI Key

IQYZGBSHBFRNED-UHFFFAOYSA-N

Smiles

CN(C(=O)CC(=O)C)c1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C11H13N1O2
Molecular Weight	191.09
AlogP	1.63
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	37.38
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O2

Molecular Weight

191.09

AlogP

1.63

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

37.38

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2584-48-7
NORMAN SUSDAT
FDA SRS	6TJ3FW952C
PubChem	75751
ChemSpider	68266.0

Resources

Reference

CAS NUMBER

2584-48-7

NORMAN SUSDAT

FDA SRS

6TJ3FW952C

PubChem

75751

ChemSpider

68266.0

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-METHYL-3-OXO-N-PHENYLBUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References