EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	W8KW4E3XSU
EPA CompTox	DTXSID4021006

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

W8KW4E3XSU

EPA CompTox

DTXSID4021006


InChI Key	ZRKWMRDKSOPRRS-UHFFFAOYSA-N
Smiles	CN(N=O)C(=O)N
InChI	InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

InChI Key

ZRKWMRDKSOPRRS-UHFFFAOYSA-N

Smiles

CN(N=O)C(=O)N

InChI

InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)

Property Name	Value
Molecular Formula	C2H5N3O2
Molecular Weight	103.04
AlogP	0.09
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	76.75
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C2H5N3O2

Molecular Weight

103.04

AlogP

0.09

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

76.75

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	684-93-5
NORMAN SUSDAT
FDA SRS	W8KW4E3XSU
PubChem	12699
ChemSpider	12177.0

Resources

Reference

CAS NUMBER

684-93-5

NORMAN SUSDAT

FDA SRS

W8KW4E3XSU

PubChem

12699

ChemSpider

12177.0

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

N-NITROSO-N-METHYLUREA

Structure

Physicochemical Descriptors

Cross References