EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4XJZ84GV8E
EPA CompTox	DTXSID10191150

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4XJZ84GV8E

EPA CompTox

DTXSID10191150


InChI Key	IMBBXSASDSZJSX-UHFFFAOYSA-N
Smiles	OC(=O)c1c[nH]nc1
InChI	InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8)

InChI Key

IMBBXSASDSZJSX-UHFFFAOYSA-N

Smiles

OC(=O)c1c[nH]nc1

InChI

InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/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	37718-11-9
NORMAN SUSDAT
FDA SRS	4XJZ84GV8E
PubChem	3015937
ChemSpider	146476.0

Resources

Reference

CAS NUMBER

37718-11-9

NORMAN SUSDAT

FDA SRS

4XJZ84GV8E

PubChem

3015937

ChemSpider

146476.0

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-PYRAZOLE-4-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References