EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ERN2T4Z42W
EPA CompTox	DTXSID9066968

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ERN2T4Z42W

EPA CompTox

DTXSID9066968


InChI Key	HHSJOVPBCHTADG-UHFFFAOYSA-N
Smiles	OCCNC(=O)c1c(O)cc(O)cc1
InChI	InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-2-1-6(12)5-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)

InChI Key

HHSJOVPBCHTADG-UHFFFAOYSA-N

Smiles

OCCNC(=O)c1c(O)cc(O)cc1

InChI

InChI=1S/C9H11NO4/c11-4-3-10-9(14)7-2-1-6(12)5-8(7)13/h1-2,5,11-13H,3-4H2,(H,10,14)

Property Name	Value
Molecular Formula	C9H11N1O4
Molecular Weight	197.07
AlogP	0.39
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	93.28
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H11N1O4

Molecular Weight

197.07

AlogP

0.39

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

93.28

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	24207-41-8
NORMAN SUSDAT
FDA SRS	ERN2T4Z42W
PubChem	90408
ChemSpider	81623.0

Resources

Reference

CAS NUMBER

24207-41-8

NORMAN SUSDAT

FDA SRS

ERN2T4Z42W

PubChem

90408

ChemSpider

81623.0

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, 2,4-DIHYDROXY-N-(2-HYDROXYETHYL)-

Structure

Physicochemical Descriptors

Cross References