EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AE82Z8U4GJ
EPA CompTox	DTXSID00147949

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AE82Z8U4GJ

EPA CompTox

DTXSID00147949


InChI Key	NKWCGTOZTHZDHB-UHFFFAOYSA-N
Smiles	C1=C(NC=N1)C(=O)O
InChI	InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)

InChI Key

NKWCGTOZTHZDHB-UHFFFAOYSA-N

Smiles

C1=C(NC=N1)C(=O)O

InChI

InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)

Property Name	Value
Molecular Formula	C4H4N2O2
Molecular Weight	112.03
AlogP	0.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	65.98
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H4N2O2

Molecular Weight

112.03

AlogP

0.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

65.98

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1072-84-0
NORMAN SUSDAT
FDA SRS	AE82Z8U4GJ
PubChem	14080
ChemSpider	13460.0

Resources

Reference

CAS NUMBER

1072-84-0

NORMAN SUSDAT

FDA SRS

AE82Z8U4GJ

PubChem

14080

ChemSpider

13460.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1H-IMIDAZOLE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References