EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X23QHE36XT
EPA CompTox	DTXSID1070646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X23QHE36XT

EPA CompTox

DTXSID1070646


InChI Key	DKYHVEQQTGMTQJ-UHFFFAOYSA-N
Smiles	Oc1cc(NC(=O)c2ccccc2)cc(O)c1
InChI	InChI=1S/C13H11NO3/c15-11-6-10(7-12(16)8-11)14-13(17)9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)

InChI Key

DKYHVEQQTGMTQJ-UHFFFAOYSA-N

Smiles

Oc1cc(NC(=O)c2ccccc2)cc(O)c1

InChI

InChI=1S/C13H11NO3/c15-11-6-10(7-12(16)8-11)14-13(17)9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)

Property Name	Value
Molecular Formula	C13H11N1O3
Molecular Weight	229.07
AlogP	2.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	73.05
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11N1O3

Molecular Weight

229.07

AlogP

2.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

73.05

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67827-57-0
NORMAN SUSDAT
FDA SRS	X23QHE36XT
PubChem	105688
ChemSpider	95265.0

Resources

Reference

CAS NUMBER

67827-57-0

NORMAN SUSDAT

FDA SRS

X23QHE36XT

PubChem

105688

ChemSpider

95265.0

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, N-(3,5-DIHYDROXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References