EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5282UU17XA
EPA CompTox	DTXSID90220013

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5282UU17XA

EPA CompTox

DTXSID90220013


InChI Key	JUFPKJMSAUDBBT-UHFFFAOYSA-N
Smiles	CNC(=O)NC(=O)CC#N
InChI	InChI=1S/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)

InChI Key

JUFPKJMSAUDBBT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H7N3O2/c1-7-5(10)8-4(9)2-3-6/h2H2,1H3,(H2,7,8,9,10)

Property Name	Value
Molecular Formula	C5H7N3O2
Molecular Weight	141.05
AlogP	0.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	88.97
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C5H7N3O2

Molecular Weight

141.05

AlogP

0.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

88.97

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	6972-77-6
NORMAN SUSDAT
FDA SRS	5282UU17XA
PubChem	81447
ChemSpider	73490.0

Resources

Reference

CAS NUMBER

6972-77-6

NORMAN SUSDAT

FDA SRS

5282UU17XA

PubChem

81447

ChemSpider

73490.0

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

UREA, 1-CYANOACETYL-3-METHYL-

Structure

Physicochemical Descriptors

Cross References