EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	13E468TFHP
EPA CompTox	DTXSID6026325

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

13E468TFHP

EPA CompTox

DTXSID6026325


InChI Key	XVAIDCNLVLTVFM-UHFFFAOYSA-N
Smiles	COc1ccc(NC(C)=O)cc1
InChI	InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)

InChI Key

XVAIDCNLVLTVFM-UHFFFAOYSA-N

Smiles

COc1ccc(NC(C)=O)cc1

InChI

InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	2.3
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

2.3

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	51-66-1
NORMAN SUSDAT
FDA SRS	13E468TFHP
PubChem	5827
ChemSpider	5622.0

Resources

Reference

CAS NUMBER

51-66-1

NORMAN SUSDAT

FDA SRS

13E468TFHP

PubChem

5827

ChemSpider

5622.0

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-METHOXYPHENYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References