EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	13WGF92B0H
EPA CompTox	DTXSID6025569

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

13WGF92B0H

EPA CompTox

DTXSID6025569


InChI Key	XXUNIGZDNWWYED-UHFFFAOYSA-N
Smiles	Cc1c(cccc1)C(=O)N
InChI	InChI=1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)

InChI Key

XXUNIGZDNWWYED-UHFFFAOYSA-N

Smiles

Cc1c(cccc1)C(=O)N

InChI

InChI=1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)

Property Name	Value
Molecular Formula	C8H9N1O1
Molecular Weight	135.07
AlogP	1.88
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	44.08
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H9N1O1

Molecular Weight

135.07

AlogP

1.88

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

44.08

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	527-85-5
NORMAN SUSDAT
FDA SRS	13WGF92B0H
PubChem	10704
ChemSpider	10254.0

Resources

Reference

CAS NUMBER

527-85-5

NORMAN SUSDAT

FDA SRS

13WGF92B0H

PubChem

10704

ChemSpider

10254.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-METHYLBENZAMIDE

Structure

Physicochemical Descriptors

Cross References