EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6ID4233C3S
EPA CompTox	DTXSID9060314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6ID4233C3S

EPA CompTox

DTXSID9060314


InChI Key	WNVQBUHCOYRLPA-UHFFFAOYSA-N
Smiles	NC(=O)NC(=O)NC(=O)N
InChI	InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)

InChI Key

WNVQBUHCOYRLPA-UHFFFAOYSA-N

Smiles

NC(=O)NC(=O)NC(=O)N

InChI

InChI=1S/C3H6N4O3/c4-1(8)6-3(10)7-2(5)9/h(H6,4,5,6,7,8,9,10)

Property Name	Value
Molecular Formula	C3H6N4O3
Molecular Weight	146.04
AlogP	-0.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	6.0
Polar Surface Area	132.78
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C3H6N4O3

Molecular Weight

146.04

AlogP

-0.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

6.0

Polar Surface Area

132.78

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	556-99-0
NORMAN SUSDAT
FDA SRS	6ID4233C3S
PubChem	68400
ChemSpider	61685.0

Resources

Reference

CAS NUMBER

556-99-0

NORMAN SUSDAT

FDA SRS

6ID4233C3S

PubChem

68400

ChemSpider

61685.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

DIIMIDOTRICARBONIC DIAMIDE

Structure

Physicochemical Descriptors

Cross References