EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UW0S5PMS3T
EPA CompTox	DTXSID50202577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UW0S5PMS3T

EPA CompTox

DTXSID50202577


InChI Key	MBKVDEBREBZMCM-UHFFFAOYSA-N
Smiles	NNC(=O)c1c(nc[nH]1)C(=O)NN
InChI	InChI=1S/C5H8N6O2/c6-10-4(12)2-3(5(13)11-7)9-1-8-2/h1H,6-7H2,(H,8,9)(H,10,12)(H,11,13)

InChI Key

MBKVDEBREBZMCM-UHFFFAOYSA-N

Smiles

NNC(=O)c1c(nc[nH]1)C(=O)NN

InChI

InChI=1S/C5H8N6O2/c6-10-4(12)2-3(5(13)11-7)9-1-8-2/h1H,6-7H2,(H,8,9)(H,10,12)(H,11,13)

Property Name	Value
Molecular Formula	C5H8N6O2
Molecular Weight	184.07
AlogP	-1.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	145.9
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C5H8N6O2

Molecular Weight

184.07

AlogP

-1.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

145.9

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5423-20-1
NORMAN SUSDAT
FDA SRS	UW0S5PMS3T
PubChem	72687
ChemSpider	65537.0

Resources

Reference

CAS NUMBER

5423-20-1

NORMAN SUSDAT

FDA SRS

UW0S5PMS3T

PubChem

72687

ChemSpider

65537.0

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-4,5-DI(CARBOHYDRAZIDE)

Structure

Physicochemical Descriptors

Cross References