EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UPL94A7TQH
EPA CompTox	DTXSID50167511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UPL94A7TQH

EPA CompTox

DTXSID50167511


InChI Key	MKRBAPNEJMFMHU-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1Cc1ccccc1
InChI	InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2

InChI Key

MKRBAPNEJMFMHU-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1Cc1ccccc1

InChI

InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2

Property Name	Value
Molecular Formula	C11H9N1O2
Molecular Weight	187.06
AlogP	1.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	37.38
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H9N1O2

Molecular Weight

187.06

AlogP

1.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

37.38

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1631-26-1
NORMAN SUSDAT
FDA SRS	UPL94A7TQH
PubChem	74204
ChemSpider	66812.0

Resources

Reference

CAS NUMBER

1631-26-1

NORMAN SUSDAT

FDA SRS

UPL94A7TQH

PubChem

74204

ChemSpider

66812.0

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-BENZYLMALEIMIDE

Structure

Physicochemical Descriptors

Cross References