EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A7I5GP3IKE
EPA CompTox	DTXSID70191272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A7I5GP3IKE

EPA CompTox

DTXSID70191272


InChI Key	FERCTUUKKXAWIL-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(=O)[nH][nH]1
InChI	InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)

InChI Key

FERCTUUKKXAWIL-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(=O)[nH][nH]1

InChI

InChI=1S/C4H4N2O3/c7-3-1-2(4(8)9)5-6-3/h1H,(H,8,9)(H2,5,6,7)

Property Name	Value
Molecular Formula	C4H4N2O3
Molecular Weight	128.02
AlogP	-0.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	86.21
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H4N2O3

Molecular Weight

128.02

AlogP

-0.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

86.21

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	37832-55-6
NORMAN SUSDAT
FDA SRS	A7I5GP3IKE
PubChem	3084676
ChemSpider	2341701.0

Resources

Reference

CAS NUMBER

37832-55-6

NORMAN SUSDAT

FDA SRS

A7I5GP3IKE

PubChem

3084676

ChemSpider

2341701.0

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

2,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References