EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WHC1J1G932
EPA CompTox	DTXSID20177425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WHC1J1G932

EPA CompTox

DTXSID20177425


InChI Key	QAFBDRSXXHEXGB-UHFFFAOYSA-N
Smiles	OC(=O)Cn1ccnc1
InChI	InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

InChI Key

QAFBDRSXXHEXGB-UHFFFAOYSA-N

Smiles

OC(=O)Cn1ccnc1

InChI

InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

Property Name	Value
Molecular Formula	C5H6N2O2
Molecular Weight	126.04
AlogP	-0.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.12
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6N2O2

Molecular Weight

126.04

AlogP

-0.03

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.12

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	22884-10-2
NORMAN SUSDAT
FDA SRS	WHC1J1G932
ChemSpider	570527.0

Resources

Reference

CAS NUMBER

22884-10-2

NORMAN SUSDAT

FDA SRS

WHC1J1G932

ChemSpider

570527.0

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

IMIDAZOLE-1-ACETIC ACID

Structure

Physicochemical Descriptors

Cross References