EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3689A6A46
EPA CompTox	DTXSID7061697

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3689A6A46

EPA CompTox

DTXSID7061697


InChI Key	QJGRPCPCQQPZLZ-UHFFFAOYSA-N
Smiles	NC(=O)NC(=O)CC#N
InChI	InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)

InChI Key

QJGRPCPCQQPZLZ-UHFFFAOYSA-N

Smiles

NC(=O)NC(=O)CC#N

InChI

InChI=1S/C4H5N3O2/c5-2-1-3(8)7-4(6)9/h1H2,(H3,6,7,8,9)

Property Name	Value
Molecular Formula	C4H5N3O2
Molecular Weight	127.04
AlogP	0.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	100.46
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H5N3O2

Molecular Weight

127.04

AlogP

0.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

100.46

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	1448-98-2
NORMAN SUSDAT
FDA SRS	M3689A6A46
PubChem	74055
ChemSpider	66673.0

Resources

Reference

CAS NUMBER

1448-98-2

NORMAN SUSDAT

FDA SRS

M3689A6A46

PubChem

74055

ChemSpider

66673.0

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

ACETAMIDE, N-(AMINOCARBONYL)-2-CYANO-

Structure

Physicochemical Descriptors

Cross References