EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QYG65AU9E6
EPA CompTox	DTXSID8064484

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QYG65AU9E6

EPA CompTox

DTXSID8064484


InChI Key	RKEXPBCMGJAOLM-UHFFFAOYSA-N
Smiles	CNC(=O)Cc1ccccc1
InChI	InChI=1S/C9H11NO/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

InChI Key

RKEXPBCMGJAOLM-UHFFFAOYSA-N

Smiles

CNC(=O)Cc1ccccc1

InChI

InChI=1S/C9H11NO/c1-10-9(11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O1
Molecular Weight	149.08
AlogP	1.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H11N1O1

Molecular Weight

149.08

AlogP

1.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	6830-82-6
NORMAN SUSDAT
FDA SRS	QYG65AU9E6
PubChem	81274
ChemSpider	73329.0

Resources

Reference

CAS NUMBER

6830-82-6

NORMAN SUSDAT

FDA SRS

QYG65AU9E6

PubChem

81274

ChemSpider

73329.0

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

BENZENEACETAMIDE, N-METHYL-

Structure

Physicochemical Descriptors

Cross References