EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O1QMH7S17P
EPA CompTox	DTXSID6052249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O1QMH7S17P

EPA CompTox

DTXSID6052249


InChI Key	UZJLYRRDVFWSGA-UHFFFAOYSA-N
Smiles	CC(=O)NCc1ccccc1
InChI	InChI=1S/C9H11NO/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,10,11)

InChI Key

UZJLYRRDVFWSGA-UHFFFAOYSA-N

Smiles

CC(=O)NCc1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C9H11N1O1
Molecular Weight	149.08
AlogP	2.16
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

2.16

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	588-46-5
NORMAN SUSDAT
FDA SRS	O1QMH7S17P
PubChem	11500
ChemSpider	11016.0

Resources

Reference

CAS NUMBER

588-46-5

NORMAN SUSDAT

FDA SRS

O1QMH7S17P

PubChem

11500

ChemSpider

11016.0

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-BENZYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References