EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WHA5GF9D4D
EPA CompTox	DTXSID90185057

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WHA5GF9D4D

EPA CompTox

DTXSID90185057


InChI Key	YDMVPJZBYSWOOP-UHFFFAOYSA-N
Smiles	OC(=O)C1=CC(=NN1)C(O)=O
InChI	InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)

InChI Key

YDMVPJZBYSWOOP-UHFFFAOYSA-N

Smiles

OC(=O)C1=CC(=NN1)C(O)=O

InChI

InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)

Property Name	Value
Molecular Formula	C5H4N2O4
Molecular Weight	156.02
AlogP	-0.19
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	103.28
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H4N2O4

Molecular Weight

156.02

AlogP

-0.19

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

103.28

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3112-31-0
NORMAN SUSDAT
FDA SRS	WHA5GF9D4D
PubChem	76559
ChemSpider	69025.0

Resources

Reference

CAS NUMBER

3112-31-0

NORMAN SUSDAT

FDA SRS

WHA5GF9D4D

PubChem

76559

ChemSpider

69025.0

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

PYRAZOLE-3,5-DICARBOXYLIC ACID MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References