EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50183776

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50183776


InChI Key	NPGHQBAAQRJMAI-UHFFFAOYSA-N
Smiles	OCCNC(=O)c1c(O)c(O)ccc1
InChI	InChI=1S/C9H11NO4/c11-5-4-10-9(14)6-2-1-3-7(12)8(6)13/h1-3,11-13H,4-5H2,(H,10,14)

InChI Key

NPGHQBAAQRJMAI-UHFFFAOYSA-N

Smiles

OCCNC(=O)c1c(O)c(O)ccc1

InChI

InChI=1S/C9H11NO4/c11-5-4-10-9(14)6-2-1-3-7(12)8(6)13/h1-3,11-13H,4-5H2,(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	29597-83-9
NORMAN SUSDAT
PubChem	122422
ChemSpider	109153.0

Resources

Reference

CAS NUMBER

29597-83-9

NORMAN SUSDAT

PubChem

122422

ChemSpider

109153.0

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...

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Last update: Monday, 3 November 2025

2,3-DIHYDROXY-N-(2-HYDROXYETHYL)BENZAMIDE

Structure

Physicochemical Descriptors

Cross References