EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q5V7RY6KBN
EPA CompTox	DTXSID70240436

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q5V7RY6KBN

EPA CompTox

DTXSID70240436


InChI Key	HVKAESUVPQRMBV-UHFFFAOYSA-N
Smiles	CCCCN1CC(=O)N=C1N
InChI	InChI=1S/C7H13N3O/c1-2-3-4-10-5-6(11)9-7(10)8/h2-5H2,1H3,(H2,8,9,11)

InChI Key

HVKAESUVPQRMBV-UHFFFAOYSA-N

Smiles

CCCCN1CC(=O)N=C1N

InChI

InChI=1S/C7H13N3O/c1-2-3-4-10-5-6(11)9-7(10)8/h2-5H2,1H3,(H2,8,9,11)

Property Name	Value
Molecular Formula	C7H13N3O1
Molecular Weight	155.11
AlogP	0.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	59.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H13N3O1

Molecular Weight

155.11

AlogP

0.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

59.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	94087-66-8
NORMAN SUSDAT
FDA SRS	Q5V7RY6KBN
PubChem	3023438
ChemSpider	2289650.0

Resources

Reference

CAS NUMBER

94087-66-8

NORMAN SUSDAT

FDA SRS

Q5V7RY6KBN

PubChem

3023438

ChemSpider

2289650.0

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

2-AMINO-1-BUTYL-1,5-DIHYDRO-4H-IMIDAZOL-4-ONE

Structure

Physicochemical Descriptors

Cross References