EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L8Y9YLN9U9
EPA CompTox	DTXSID3074573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L8Y9YLN9U9

EPA CompTox

DTXSID3074573


InChI Key	XWMSEZHMHBQVLE-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1O)C(=O)N
InChI	InChI=1S/C9H11NO4/c1-13-6-3-5(9(10)12)4-7(14-2)8(6)11/h3-4,11H,1-2H3,(H2,10,12)

InChI Key

XWMSEZHMHBQVLE-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1O)C(=O)N

InChI

InChI=1S/C9H11NO4/c1-13-6-3-5(9(10)12)4-7(14-2)8(6)11/h3-4,11H,1-2H3,(H2,10,12)

Property Name	Value
Molecular Formula	C9H11N1O4
Molecular Weight	197.07
AlogP	1.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	82.77
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H11N1O4

Molecular Weight

197.07

AlogP

1.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

82.77

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	3086-72-4
NORMAN SUSDAT
FDA SRS	L8Y9YLN9U9
PubChem	76522
ChemSpider	68991.0

Resources

Reference

CAS NUMBER

3086-72-4

NORMAN SUSDAT

FDA SRS

L8Y9YLN9U9

PubChem

76522

ChemSpider

68991.0

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

BENZAMIDE, 4-HYDROXY-3,5-DIMETHOXY-

Structure

Physicochemical Descriptors

Cross References