EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T6Y9L5W6QO
EPA CompTox	DTXSID9061257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T6Y9L5W6QO

EPA CompTox

DTXSID9061257


InChI Key	KOHNUEXAOQRRPI-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)NCc1ccccc1
InChI	InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

InChI Key

KOHNUEXAOQRRPI-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)NCc1ccccc1

InChI

InChI=1S/C11H13NO2/c1-9(13)7-11(14)12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

Property Name	Value
Molecular Formula	C11H13N1O2
Molecular Weight	191.09
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.66
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H13N1O2

Molecular Weight

191.09

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.66

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	882-36-0
NORMAN SUSDAT
FDA SRS	T6Y9L5W6QO
PubChem	70159
ChemSpider	7311.0

Resources

Reference

CAS NUMBER

882-36-0

NORMAN SUSDAT

FDA SRS

T6Y9L5W6QO

PubChem

70159

ChemSpider

7311.0

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, 3-OXO-N-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References